4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene

C56H35NS — CID 167068590

IUPAC4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene
SMILESCC12c3cc4ccccc4cc3-c3cccc(c31)N(c1ccc3ccccc3c1-c1ccc3ccccc3c1)c1ccc(-c3ccc4c(c3)sc3ccccc34)cc12
InChIInChI=1S/C56H35NS/c1-56-47-31-38-15-5-4-14-37(38)30-46(47)45-18-10-19-51(55(45)56)57(49-27-25-39(32-48(49)56)40-23-26-44-43-17-8-9-20-52(43)58-53(44)33-40)50-28-24-35-12-6-7-16-42(35)54(50)41-22-21-34-11-2-3-13-36(34)29-41/h2-33H,1H3
InChIKeyMMXFWCOKOBMPSU-UHFFFAOYSA-N
MW753.97 g/mol
LogP15.97
Rot. Bonds3

About 4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene

4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene (PubChem CID 167068590) has the molecular formula C56H35NS and a molecular weight of 753.97 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene.

Molecular Properties

Compound Name4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene
PubChem CID167068590
Molecular FormulaC56H35NS
Molecular Weight753.97 g/mol
Exact Mass753.25
IUPAC Name4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene
SMILESCC12c3cc4ccccc4cc3-c3cccc(c31)N(c1ccc3ccccc3c1-c1ccc3ccccc3c1)c1ccc(-c3ccc4c(c3)sc3ccccc34)cc12
InChIInChI=1S/C56H35NS/c1-56-47-31-38-15-5-4-14-37(38)30-46(47)45-18-10-19-51(55(45)56)57(49-27-25-39(32-48(49)56)40-23-26-44-43-17-8-9-20-52(43)58-53(44)33-40)50-28-24-35-12-6-7-16-42(35)54(50)41-22-21-34-11-2-3-13-36(34)29-41/h2-33H,1H3
InChIKeyMMXFWCOKOBMPSU-UHFFFAOYSA-N
XLogP15.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.97
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene with MolForge

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Related Compounds

17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-(4-naphthalen-2-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 166803687
22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
CID 130213425
4-(3-dibenzothiophen-3-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-naphthalen-2-ylpyrimidine
CID 171603496
4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794350
2-dibenzothiophen-3-yl-4-(9,9-dimethylfluoren-2-yl)-6-(7-naphthalen-2-ylnaphthalen-2-yl)-1,3,5-triazine
CID 176587952
7-(10-naphthalen-2-ylanthracen-9-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122415909
7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122427036
12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
CID 122426915
13-(3-dibenzothiophen-1-ylphenyl)-17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 139568110
3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole
CID 122425788
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427490
3-(9,9-dimethylfluoren-2-yl)-7-naphthalen-1-yldibenzothiophene;3-(9,9-dimethylfluoren-2-yl)-7-naphthalen-2-yldibenzothiophene;3-(9,9-dimethylfluoren-2-yl)-7-phenyldibenzothiophene;3-(9,9-dimethylfluoren-2-yl)-7-(2-phenylphenyl)dibenzothiophene;3-(9,9-dimethylfluoren-2-yl)-7-(3-phenylphenyl)dibenzothiophene;3-(9,9-dimethylfluoren-2-yl)-7-(4-phenylphenyl)dibenzothiophene
CID 157076089

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene?
The IUPAC name of 4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene (CID 167068590) is 4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene.
What is the SMILES notation for 4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene?
The canonical SMILES for 4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene is CC12c3cc4ccccc4cc3-c3cccc(c31)N(c1ccc3ccccc3c1-c1ccc3ccccc3c1)c1ccc(-c3ccc4c(c3)sc3ccccc34)cc12.
What is the InChIKey of 4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene?
The InChIKey is MMXFWCOKOBMPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35NS/c1-56-47-31-38-15-5-4-14-37(38)30-46(47)45-18-10-19-51(55(45)56)57(49-27-25-39(32-48(49)56)40-23-26-44-43-17-8-9-20-52(43)58-53(44)33-40)50-28-24-35-12-6-7-16-42(35)54(50)41-22-21-34-11-2-3-13-36(34)29-41/h2-33H,1H3.
What are the key properties of 4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene?
4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene has a molecular weight of 753.97 g/mol, XLogP of 15.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene is sourced from PubChem (CID 167068590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).