N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine

C64H45NOS — CID 146247460

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccc(C4=CC=C(N(c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccc6c(c5)oc5ccccc56)CC4)cc32)c2ccccc21
InChIInChI=1S/C64H45NOS/c1-63(2)54-20-7-9-22-56(54)64(57-23-10-8-21-55(57)63)53-19-6-3-14-47(53)48-36-30-42(38-58(48)64)40-26-31-43(32-27-40)65(45-35-37-50-49-15-4-11-24-59(49)66-60(50)39-45)44-33-28-41(29-34-44)46-17-13-18-52-51-16-5-12-25-61(51)67-62(46)52/h3-26,28-31,33-39H,27,32H2,1-2H3
InChIKeyLTHNOZZBACLTHU-UHFFFAOYSA-N
MW876.14 g/mol
LogP17.52
Rot. Bonds5

About N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine

N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine (PubChem CID 146247460) has the molecular formula C64H45NOS and a molecular weight of 876.14 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine
PubChem CID146247460
Molecular FormulaC64H45NOS
Molecular Weight876.14 g/mol
Exact Mass875.32
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccc(C4=CC=C(N(c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccc6c(c5)oc5ccccc56)CC4)cc32)c2ccccc21
InChIInChI=1S/C64H45NOS/c1-63(2)54-20-7-9-22-56(54)64(57-23-10-8-21-55(57)63)53-19-6-3-14-47(53)48-36-30-42(38-58(48)64)40-26-31-43(32-27-40)65(45-35-37-50-49-15-4-11-24-59(49)66-60(50)39-45)44-33-28-41(29-34-44)46-17-13-18-52-51-16-5-12-25-61(51)67-62(46)52/h3-26,28-31,33-39H,27,32H2,1-2H3
InChIKeyLTHNOZZBACLTHU-UHFFFAOYSA-N
XLogP17.52
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.14
LogP ≤ 517.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]dibenzofuran-1-amine
CID 146247420
N-dibenzothiophen-2-yl-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]dibenzofuran-3-amine
CID 146540690
N-[4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]phenyl]-9,9-dimethyl-N,7-diphenylfluoren-2-amine;N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-N-naphthalen-1-yl-7-phenylfluoren-2-amine;N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-7-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 159250991
N-(9,9-diphenylfluoren-2-yl)-N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]dibenzofuran-3-amine
CID 164981075
N-(4-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-N-(4-dibenzofuran-4-ylphenyl)-9,9-dimethylfluoren-2-amine
CID 144623792
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine
CID 169022287
N-(4-dibenzofuran-2-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 158172410
N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine
CID 163652161
N-(9,9-dimethylfluoren-2-yl)-N-spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yldibenzofuran-3-amine
CID 130463385
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-3-amine
CID 169296063
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391793
4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran
CID 59133493

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine (CID 146247460) is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine is CC1(C)c2ccccc2C2(c3ccccc3-c3ccc(C4=CC=C(N(c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccc6c(c5)oc5ccccc56)CC4)cc32)c2ccccc21.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine?
The InChIKey is LTHNOZZBACLTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45NOS/c1-63(2)54-20-7-9-22-56(54)64(57-23-10-8-21-55(57)63)53-19-6-3-14-47(53)48-36-30-42(38-58(48)64)40-26-31-43(32-27-40)65(45-35-37-50-49-15-4-11-24-59(49)66-60(50)39-45)44-33-28-41(29-34-44)46-17-13-18-52-51-16-5-12-25-61(51)67-62(46)52/h3-26,28-31,33-39H,27,32H2,1-2H3.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine?
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine has a molecular weight of 876.14 g/mol, XLogP of 17.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine is sourced from PubChem (CID 146247460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).