5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine

C56H36N8S — CID 164813163

IUPAC5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
SMILESc1ccc(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2cc3sc4nc(N(c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ncc4c3nn2)cc1
InChIInChI=1S/C56H36N8S/c1-5-17-37(18-6-1)61(41-29-31-50-45(33-41)43-25-13-15-27-48(43)63(50)39-21-9-3-10-22-39)53-35-52-54(60-59-53)47-36-57-56(58-55(47)65-52)62(38-19-7-2-8-20-38)42-30-32-51-46(34-42)44-26-14-16-28-49(44)64(51)40-23-11-4-12-24-40/h1-36H
InChIKeyWLQPBEZMFSADMB-UHFFFAOYSA-N
MW853.03 g/mol
LogP14.77
Rot. Bonds8

About 5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine

5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine (PubChem CID 164813163) has the molecular formula C56H36N8S and a molecular weight of 853.03 g/mol. Its IUPAC name is 5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine.

Molecular Properties

Compound Name5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
PubChem CID164813163
Molecular FormulaC56H36N8S
Molecular Weight853.03 g/mol
Exact Mass852.28
IUPAC Name5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
SMILESc1ccc(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2cc3sc4nc(N(c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ncc4c3nn2)cc1
InChIInChI=1S/C56H36N8S/c1-5-17-37(18-6-1)61(41-29-31-50-45(33-41)43-25-13-15-27-48(43)63(50)39-21-9-3-10-22-39)53-35-52-54(60-59-53)47-36-57-56(58-55(47)65-52)62(38-19-7-2-8-20-38)42-30-32-51-46(34-42)44-26-14-16-28-49(44)64(51)40-23-11-4-12-24-40/h1-36H
InChIKeyWLQPBEZMFSADMB-UHFFFAOYSA-N
XLogP14.77
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.03
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine with MolForge

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Related Compounds

5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine;5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
CID 165078863
9-phenyl-N-(4-phenylphenyl)-N-(5-phenylpyrimidin-2-yl)carbazol-3-amine
CID 155139579
2-N,5-N,5-N-triphenyl-2-N-(9-phenylcarbazol-3-yl)-1,3-thiazole-2,5-diamine
CID 59844176
2-N,4-N-diphenyl-6-[2-(N-phenylanilino)carbazol-9-yl]-2-N,4-N-bis(9-phenylcarbazol-3-yl)pyrimidine-2,4-diamine
CID 126631523
3-N,6-N,9-triphenyl-3-N,6-N-bis[5-(N-phenylanilino)-2-pyridinyl]carbazole-3,6-diamine
CID 59844205
N,N-diphenyl-9-(9-phenylcarbazol-3-yl)carbazol-3-amine
CID 90168095
N-phenyl-9-(9-phenylcarbazol-3-yl)-N-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-3-amine
CID 59365518
1-N-naphthalen-2-yl-3-N-[3-(N-naphthalen-2-ylanilino)phenyl]-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 177275896
3-N,7-N-diphenyl-3-N,7-N-bis(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine
CID 164813279
N,9-diphenyl-N-[9-[4-[4-[4-[3-(N-(9-phenylcarbazol-3-yl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazol-3-amine
CID 172537472
N-(4-methylphenyl)-N,9-diphenylcarbazol-3-amine
CID 90181897
N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;1-N,1-N,4-N-triphenyl-4-N-[4-(4-phenyl-N-[4-(N-phenylanilino)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 159618005

Frequently Asked Questions

What is the IUPAC name of 5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine?
The IUPAC name of 5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine (CID 164813163) is 5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine.
What is the SMILES notation for 5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine?
The canonical SMILES for 5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine is c1ccc(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2cc3sc4nc(N(c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ncc4c3nn2)cc1.
What is the InChIKey of 5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine?
The InChIKey is WLQPBEZMFSADMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N8S/c1-5-17-37(18-6-1)61(41-29-31-50-45(33-41)43-25-13-15-27-48(43)63(50)39-21-9-3-10-22-39)53-35-52-54(60-59-53)47-36-57-56(58-55(47)65-52)62(38-19-7-2-8-20-38)42-30-32-51-46(34-42)44-26-14-16-28-49(44)64(51)40-23-11-4-12-24-40/h1-36H.
What are the key properties of 5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine?
5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine has a molecular weight of 853.03 g/mol, XLogP of 14.77, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine is sourced from PubChem (CID 164813163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).