15-[2-[9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]benzo[b]carbazol-5-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C54H34N4S — CID 139539298

IUPAC15-[2-[9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]benzo[b]carbazol-5-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESC1=Cc2c(c3cc(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4nc5c6c(cccc6n4)Sc4ccccc4-5)ccc3n2-c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C54H34N4S/c1-2-11-33(12-3-1)34-21-25-39(26-22-34)57-46-18-8-6-15-40(46)42-30-37(23-27-47(42)57)38-24-28-48-43(31-38)44-29-35-13-4-5-14-36(35)32-49(44)58(48)54-55-45-17-10-20-51-52(45)53(56-54)41-16-7-9-19-50(41)59-51/h1-5,7-14,16-32H,6,15H2
InChIKeyOTXWXSHXNLUXOV-UHFFFAOYSA-N
MW770.96 g/mol
LogP14.25
Rot. Bonds4

About 15-[2-[9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]benzo[b]carbazol-5-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

15-[2-[9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]benzo[b]carbazol-5-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 139539298) has the molecular formula C54H34N4S and a molecular weight of 770.96 g/mol. Its IUPAC name is 15-[2-[9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]benzo[b]carbazol-5-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name15-[2-[9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]benzo[b]carbazol-5-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID139539298
Molecular FormulaC54H34N4S
Molecular Weight770.96 g/mol
Exact Mass770.25
IUPAC Name15-[2-[9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]benzo[b]carbazol-5-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESC1=Cc2c(c3cc(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4nc5c6c(cccc6n4)Sc4ccccc4-5)ccc3n2-c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C54H34N4S/c1-2-11-33(12-3-1)34-21-25-39(26-22-34)57-46-18-8-6-15-40(46)42-30-37(23-27-47(42)57)38-24-28-48-43(31-38)44-29-35-13-4-5-14-36(35)32-49(44)58(48)54-55-45-17-10-20-51-52(45)53(56-54)41-16-7-9-19-50(41)59-51/h1-5,7-14,16-32H,6,15H2
InChIKeyOTXWXSHXNLUXOV-UHFFFAOYSA-N
XLogP14.25
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.96
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-[2-[9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]benzo[b]carbazol-5-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

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Related Compounds

15-[10-[9-(4-phenylphenyl)carbazol-3-yl]benzo[c]carbazol-7-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297370
15-[2-methyl-6-(5-phenylbenzo[b]carbazol-2-yl)-1,2-dihydrocarbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 139539156
15-[3-(9-naphthalen-2-ylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297167
15-[9-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297889
15-[3-(7-naphthalen-2-ylbenzo[c]carbazol-10-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297332
10-phenyl-3-[4-[9-(4-phenylquinazolin-2-yl)-5,6-dihydrocarbazol-3-yl]phenyl]phenothiazine
CID 134475861
2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole
CID 130325936
5-(4-naphthalen-1-ylquinazolin-2-yl)-3-[9-(4-phenylphenyl)carbazol-3-yl]benzo[b]carbazole
CID 142474116
11-phenyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
CID 129298010
5-(4-phenylphenyl)-11-[4-phenyl-6-(9-phenyl-5,6-dihydrocarbazol-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
CID 156558011
15-[2-(9-phenylcarbazol-3-yl)benzo[b]carbazol-5-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297932
12-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 170044270

Frequently Asked Questions

What is the IUPAC name of 15-[2-[9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]benzo[b]carbazol-5-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 15-[2-[9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]benzo[b]carbazol-5-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 139539298) is 15-[2-[9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]benzo[b]carbazol-5-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 15-[2-[9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]benzo[b]carbazol-5-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 15-[2-[9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]benzo[b]carbazol-5-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is C1=Cc2c(c3cc(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4nc5c6c(cccc6n4)Sc4ccccc4-5)ccc3n2-c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 15-[2-[9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]benzo[b]carbazol-5-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is OTXWXSHXNLUXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4S/c1-2-11-33(12-3-1)34-21-25-39(26-22-34)57-46-18-8-6-15-40(46)42-30-37(23-27-47(42)57)38-24-28-48-43(31-38)44-29-35-13-4-5-14-36(35)32-49(44)58(48)54-55-45-17-10-20-51-52(45)53(56-54)41-16-7-9-19-50(41)59-51/h1-5,7-14,16-32H,6,15H2.
What are the key properties of 15-[2-[9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]benzo[b]carbazol-5-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
15-[2-[9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]benzo[b]carbazol-5-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 770.96 g/mol, XLogP of 14.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-[9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]benzo[b]carbazol-5-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 139539298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).