4,12-bis(9-phenylcarbazol-3-yl)-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C46H29N5 — CID 160866422

IUPAC4,12-bis(9-phenylcarbazol-3-yl)-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cnc5c(c4)-c4nc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cnc4C5)ccc32)cc1
InChIInChI=1S/C46H29N5/c1-3-11-32(12-4-1)50-42-17-9-7-15-34(42)36-23-29(19-21-44(36)50)31-25-38-39(47-27-31)26-40-46(38)49-41(28-48-40)30-20-22-45-37(24-30)35-16-8-10-18-43(35)51(45)33-13-5-2-6-14-33/h1-25,27-28H,26H2
InChIKeyVCRXPWWNEHVXRI-UHFFFAOYSA-N
MW651.77 g/mol
LogP10.97
Rot. Bonds4

About 4,12-bis(9-phenylcarbazol-3-yl)-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

4,12-bis(9-phenylcarbazol-3-yl)-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 160866422) has the molecular formula C46H29N5 and a molecular weight of 651.77 g/mol. Its IUPAC name is 4,12-bis(9-phenylcarbazol-3-yl)-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name4,12-bis(9-phenylcarbazol-3-yl)-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID160866422
Molecular FormulaC46H29N5
Molecular Weight651.77 g/mol
Exact Mass651.24
IUPAC Name4,12-bis(9-phenylcarbazol-3-yl)-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cnc5c(c4)-c4nc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cnc4C5)ccc32)cc1
InChIInChI=1S/C46H29N5/c1-3-11-32(12-4-1)50-42-17-9-7-15-34(42)36-23-29(19-21-44(36)50)31-25-38-39(47-27-31)26-40-46(38)49-41(28-48-40)30-20-22-45-37(24-30)35-16-8-10-18-43(35)51(45)33-13-5-2-6-14-33/h1-25,27-28H,26H2
InChIKeyVCRXPWWNEHVXRI-UHFFFAOYSA-N
XLogP10.97
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 118517008
9-phenyl-3-[5-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]-2-pyridinyl]carbazole
CID 56943928
3-[3-[5-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063733
3-[3-[3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064112
9-phenyl-1,3,6-tris(9-phenylcarbazol-3-yl)carbazole
CID 126503545
9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-3-pyridinyl]carbazole
CID 141339083
9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]carbazole
CID 58750690
3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 160635816
3-[3-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 159743205
6,11-dinaphthalen-1-yl-3-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063953
9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-(9-phenylcarbazol-3-yl)pyrido[2,3-b]indole
CID 118587604
6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 118682663

Frequently Asked Questions

What is the IUPAC name of 4,12-bis(9-phenylcarbazol-3-yl)-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 4,12-bis(9-phenylcarbazol-3-yl)-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 160866422) is 4,12-bis(9-phenylcarbazol-3-yl)-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 4,12-bis(9-phenylcarbazol-3-yl)-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 4,12-bis(9-phenylcarbazol-3-yl)-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is c1ccc(-n2c3ccccc3c3cc(-c4cnc5c(c4)-c4nc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cnc4C5)ccc32)cc1.
What is the InChIKey of 4,12-bis(9-phenylcarbazol-3-yl)-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is VCRXPWWNEHVXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5/c1-3-11-32(12-4-1)50-42-17-9-7-15-34(42)36-23-29(19-21-44(36)50)31-25-38-39(47-27-31)26-40-46(38)49-41(28-48-40)30-20-22-45-37(24-30)35-16-8-10-18-43(35)51(45)33-13-5-2-6-14-33/h1-25,27-28H,26H2.
What are the key properties of 4,12-bis(9-phenylcarbazol-3-yl)-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
4,12-bis(9-phenylcarbazol-3-yl)-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 651.77 g/mol, XLogP of 10.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-bis(9-phenylcarbazol-3-yl)-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 160866422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).