2'-dibenzofuran-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-dibenzothiophen-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-3-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-4-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-yl)benzonitrile

C231H164N6OS — CID 161276614

IUPAC2'-dibenzofuran-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-dibenzothiophen-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-3-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-4-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-yl)benzonitrile
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)C3(c5ccccc5-n5c6ccccc6c6cccc3c65)c3ccccc3C4(C)C)ccc21.CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3ccc(C#N)cc3)ccc21.CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3cccc4c3-c3ccccc3C4(C)C)ccc21.CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3cccc4c3oc3ccccc34)ccc21.CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3cccc4c3sc3ccccc34)ccc21
InChIInChI=1S/2C49H37N.C46H31NO.C46H31NS.C41H28N2/c1-47(2)35-19-7-5-16-34(35)45-31(17-13-23-40(45)47)30-27-28-37-42(29-30)49(38-21-9-8-20-36(38)48(37,3)4)39-22-10-12-26-44(39)50-43-25-11-6-15-32(43)33-18-14-24-41(49)46(33)50;1-47(2)36-17-7-5-14-32(36)35-28-30(24-26-37(35)47)31-25-27-39-43(29-31)49(40-19-9-8-18-38(40)48(39,3)4)41-20-10-12-23-45(41)50-44-22-11-6-15-33(44)34-16-13-21-42(49)46(34)50;2*1-45(2)34-18-5-6-19-36(34)46(37-20-7-9-23-41(37)47-40-22-8-3-13-30(40)32-16-12-21-38(46)43(32)47)39-27-28(25-26-35(39)45)29-15-11-17-33-31-14-4-10-24-42(31)48-44(29)33;1-40(2)31-12-4-5-13-33(31)41(36-24-28(22-23-32(36)40)27-20-18-26(25-42)19-21-27)34-14-6-8-17-38(34)43-37-16-7-3-10-29(37)30-11-9-15-35(41)39(30)43/h2*5-29H,1-4H3;2*3-27H,1-2H3;3-24H,1-2H3
InChIKeyVENCKJGQWXNOPM-UHFFFAOYSA-N
MW3071.96 g/mol
LogP57.68
Rot. Bonds5

About 2'-dibenzofuran-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-dibenzothiophen-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-3-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-4-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-yl)benzonitrile

2'-dibenzofuran-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-dibenzothiophen-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-3-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-4-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-yl)benzonitrile (PubChem CID 161276614) has the molecular formula C231H164N6OS and a molecular weight of 3071.96 g/mol. Its IUPAC name is 2'-dibenzofuran-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-dibenzothiophen-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-3-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-4-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-yl)benzonitrile.

Molecular Properties

Compound Name2'-dibenzofuran-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-dibenzothiophen-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-3-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-4-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-yl)benzonitrile
PubChem CID161276614
Molecular FormulaC231H164N6OS
Molecular Weight3071.96 g/mol
Exact Mass3069.27
IUPAC Name2'-dibenzofuran-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-dibenzothiophen-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-3-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-4-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-yl)benzonitrile
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)C3(c5ccccc5-n5c6ccccc6c6cccc3c65)c3ccccc3C4(C)C)ccc21.CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3ccc(C#N)cc3)ccc21.CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3cccc4c3-c3ccccc3C4(C)C)ccc21.CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3cccc4c3oc3ccccc34)ccc21.CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3cccc4c3sc3ccccc34)ccc21
InChIInChI=1S/2C49H37N.C46H31NO.C46H31NS.C41H28N2/c1-47(2)35-19-7-5-16-34(35)45-31(17-13-23-40(45)47)30-27-28-37-42(29-30)49(38-21-9-8-20-36(38)48(37,3)4)39-22-10-12-26-44(39)50-43-25-11-6-15-32(43)33-18-14-24-41(49)46(33)50;1-47(2)36-17-7-5-14-32(36)35-28-30(24-26-37(35)47)31-25-27-39-43(29-31)49(40-19-9-8-18-38(40)48(39,3)4)41-20-10-12-23-45(41)50-44-22-11-6-15-33(44)34-16-13-21-42(49)46(34)50;2*1-45(2)34-18-5-6-19-36(34)46(37-20-7-9-23-41(37)47-40-22-8-3-13-30(40)32-16-12-21-38(46)43(32)47)39-27-28(25-26-35(39)45)29-15-11-17-33-31-14-4-10-24-42(31)48-44(29)33;1-40(2)31-12-4-5-13-33(31)41(36-24-28(22-23-32(36)40)27-20-18-26(25-42)19-21-27)34-14-6-8-17-38(34)43-37-16-7-3-10-29(37)30-11-9-15-35(41)39(30)43/h2*5-29H,1-4H3;2*3-27H,1-2H3;3-24H,1-2H3
InChIKeyVENCKJGQWXNOPM-UHFFFAOYSA-N
XLogP57.68
TPSA61.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms239
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003071.96
LogP ≤ 557.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2'-dibenzofuran-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-dibenzothiophen-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-3-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-4-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-yl)benzonitrile with MolForge

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Related Compounds

2'-dibenzofuran-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene];2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene];2'-(9,9-dimethylfluoren-3-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene];2'-(9,9-dimethylfluoren-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 159782191
2'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
CID 135140336
N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-spiro[benzo[c]fluorene-7,9'-fluorene]-2'-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine;N-(4-dibenzofuran-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-2'-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-2'-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine
CID 158013592
5-[3-(4-dibenzofuran-4-ylphenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole;5-(3-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-3-phenylindeno[2,1-b]carbazole;5-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-3-phenylindeno[2,1-b]carbazole
CID 159212687
9-(4-dibenzofuran-4-ylphenyl)-3-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
CID 118099189
9-(3-dibenzofuran-4-ylphenyl)-2-triphenylen-2-ylcarbazole;9-(3-dibenzothiophen-2-ylphenyl)-2-triphenylen-2-ylcarbazole;9-(3-dibenzothiophen-4-ylphenyl)-2-triphenylen-2-ylcarbazole;9-(4-dibenzothiophen-4-ylphenyl)-2-triphenylen-2-ylcarbazole;9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-triphenylen-2-ylcarbazole;9-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-triphenylen-2-ylcarbazole
CID 159453257
9-(8-dibenzothiophen-4-yldibenzofuran-4-yl)carbazole-3-carbonitrile
CID 147349483
3-dibenzofuran-4-yl-6-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-9-phenylcarbazole;6-dibenzofuran-4-yl-2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-9-phenylcarbazole;3-dibenzothiophen-4-yl-6-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-9-phenylcarbazole
CID 159827512
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine;N-(4-phenylphenyl)-N-spiro[benzo[g]fluorene-7,9'-fluorene]-9-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine
CID 159665492
2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]
CID 135140041
11-(4-dibenzofuran-1-ylphenyl)-5-phenylindolo[3,2-b]carbazole;11-(4-dibenzofuran-2-ylphenyl)-5-phenylindolo[3,2-b]carbazole;11-(4-dibenzofuran-4-ylphenyl)-5-phenylindolo[3,2-b]carbazole;11-(4-dibenzothiophen-1-ylphenyl)-5-phenylindolo[3,2-b]carbazole;11-(4-dibenzothiophen-4-ylphenyl)-5-phenylindolo[3,2-b]carbazole;11-[4-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylindolo[3,2-b]carbazole
CID 161290833
4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran
CID 59133493

Frequently Asked Questions

What is the IUPAC name of 2'-dibenzofuran-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-dibenzothiophen-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-3-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-4-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-yl)benzonitrile?
The IUPAC name of 2'-dibenzofuran-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-dibenzothiophen-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-3-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-4-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-yl)benzonitrile (CID 161276614) is 2'-dibenzofuran-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-dibenzothiophen-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-3-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-4-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-yl)benzonitrile.
What is the SMILES notation for 2'-dibenzofuran-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-dibenzothiophen-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-3-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-4-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-yl)benzonitrile?
The canonical SMILES for 2'-dibenzofuran-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-dibenzothiophen-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-3-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-4-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-yl)benzonitrile is CC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)C3(c5ccccc5-n5c6ccccc6c6cccc3c65)c3ccccc3C4(C)C)ccc21.CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3ccc(C#N)cc3)ccc21.CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3cccc4c3-c3ccccc3C4(C)C)ccc21.CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3cccc4c3oc3ccccc34)ccc21.CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cc(-c3cccc4c3sc3ccccc34)ccc21.
What is the InChIKey of 2'-dibenzofuran-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-dibenzothiophen-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-3-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-4-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-yl)benzonitrile?
The InChIKey is VENCKJGQWXNOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C49H37N.C46H31NO.C46H31NS.C41H28N2/c1-47(2)35-19-7-5-16-34(35)45-31(17-13-23-40(45)47)30-27-28-37-42(29-30)49(38-21-9-8-20-36(38)48(37,3)4)39-22-10-12-26-44(39)50-43-25-11-6-15-32(43)33-18-14-24-41(49)46(33)50;1-47(2)36-17-7-5-14-32(36)35-28-30(24-26-37(35)47)31-25-27-39-43(29-31)49(40-19-9-8-18-38(40)48(39,3)4)41-20-10-12-23-45(41)50-44-22-11-6-15-33(44)34-16-13-21-42(49)46(34)50;2*1-45(2)34-18-5-6-19-36(34)46(37-20-7-9-23-41(37)47-40-22-8-3-13-30(40)32-16-12-21-38(46)43(32)47)39-27-28(25-26-35(39)45)29-15-11-17-33-31-14-4-10-24-42(31)48-44(29)33;1-40(2)31-12-4-5-13-33(31)41(36-24-28(22-23-32(36)40)27-20-18-26(25-42)19-21-27)34-14-6-8-17-38(34)43-37-16-7-3-10-29(37)30-11-9-15-35(41)39(30)43/h2*5-29H,1-4H3;2*3-27H,1-2H3;3-24H,1-2H3.
What are the key properties of 2'-dibenzofuran-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-dibenzothiophen-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-3-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-4-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-yl)benzonitrile?
2'-dibenzofuran-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-dibenzothiophen-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-3-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-4-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-yl)benzonitrile has a molecular weight of 3071.96 g/mol, XLogP of 57.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-dibenzofuran-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-dibenzothiophen-4-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-3-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];2'-(9,9-dimethylfluoren-4-yl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene];4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-yl)benzonitrile is sourced from PubChem (CID 161276614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).