4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-selena-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C177H106N24OSSe — CID 157126044

About 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-selena-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-selena-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 157126044) has the molecular formula C177H106N24OSSe and a molecular weight of 2695.99 g/mol. Its IUPAC name is 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-selena-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

• Compound Name: 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-selena-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
• PubChem CID: 157126044
• Molecular Formula: C177H106N24OSSe
• Molecular Weight: 2695.99 g/mol
• Exact Mass: 2694.79
• IUPAC Name: 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-selena-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4cc5c(cn4)Cc4nnc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)nc4-5)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cc5c(cn4)[se]c4nnc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)nc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cc5c(cn4)oc4nnc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)nc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cc5c(cn4)sc4nnc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)nc45)ccc32)cc1
• InChI: InChI=1S/C45H28N6.C44H26N6O.C44H26N6S.C44H26N6Se/c1-3-11-31(12-4-1)50-40-17-9-7-15-33(40)36-23-28(19-21-42(36)50)38-26-35-30(27-46-38)25-39-44(35)47-45(49-48-39)29-20-22-43-37(24-29)34-16-8-10-18-41(34)51(43)32-13-5-2-6-14-32;3*1-3-11-29(12-4-1)49-37-17-9-7-15-31(37)33-23-27(19-21-39(33)49)36-25-35-41(26-45-36)51-44-42(35)46-43(47-48-44)28-20-22-40-34(24-28)32-16-8-10-18-38(32)50(40)30-13-5-2-6-14-30/h1-24,26-27H,25H2;3*1-26H
• InChIKey: AINBMFLIGRYRFE-UHFFFAOYSA-N
• XLogP: 42.38
• TPSA: 258.82 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2695.99
LogP ≤ 5	42.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-selena-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The IUPAC name of 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-selena-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 157126044) is 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-selena-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

What is the SMILES notation for 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-selena-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The canonical SMILES for 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-selena-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is c1ccc(-n2c3ccccc3c3cc(-c4cc5c(cn4)Cc4nnc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)nc4-5)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cc5c(cn4)[se]c4nnc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)nc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cc5c(cn4)oc4nnc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)nc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cc5c(cn4)sc4nnc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)nc45)ccc32)cc1.

What is the InChIKey of 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-selena-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The InChIKey is AINBMFLIGRYRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N6.C44H26N6O.C44H26N6S.C44H26N6Se/c1-3-11-31(12-4-1)50-40-17-9-7-15-33(40)36-23-28(19-21-42(36)50)38-26-35-30(27-46-38)25-39-44(35)47-45(49-48-39)29-20-22-43-37(24-29)34-16-8-10-18-41(34)51(43)32-13-5-2-6-14-32;3*1-3-11-29(12-4-1)49-37-17-9-7-15-31(37)33-23-27(19-21-39(33)49)36-25-35-41(26-45-36)51-44-42(35)46-43(47-48-44)28-20-22-40-34(24-28)32-16-8-10-18-38(32)50(40)30-13-5-2-6-14-30/h1-24,26-27H,25H2;3*1-26H.

What are the key properties of 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-selena-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-selena-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 2695.99 g/mol, XLogP of 42.38, 16 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-selena-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;4,12-bis(9-phenylcarbazol-3-yl)-8-thia-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 157126044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).