3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C181H110N20OSSe — CID 157140623

About 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 157140623) has the molecular formula C181H110N20OSSe and a molecular weight of 2692.04 g/mol. Its IUPAC name is 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

• Compound Name: 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
• PubChem CID: 157140623
• Molecular Formula: C181H110N20OSSe
• Molecular Weight: 2692.04 g/mol
• Exact Mass: 2690.81
• IUPAC Name: 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4cncc5[se]c6nncc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6c45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cncc5c4-c4c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cnnc4C5)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cncc5oc6nncc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6c45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cncc5sc6nncc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6c45)ccc32)cc1
• InChI: InChI=1S/C46H29N5.C45H27N5O.C45H27N5S.C45H27N5Se/c1-3-11-32(12-4-1)50-41-17-9-7-15-34(41)36-23-29(19-21-43(36)50)38-27-47-26-31-25-40-46(45(31)38)39(28-48-49-40)30-20-22-44-37(24-30)35-16-8-10-18-42(35)51(44)33-13-5-2-6-14-33;3*1-3-11-30(12-4-1)49-38-17-9-7-15-32(38)34-23-28(19-21-40(34)49)36-25-46-27-42-43(36)44-37(26-47-48-45(44)51-42)29-20-22-41-35(24-29)33-16-8-10-18-39(33)50(41)31-13-5-2-6-14-31/h1-24,26-28H,25H2;3*1-27H
• InChIKey: AKDJYUUTCBNTCF-UHFFFAOYSA-N
• XLogP: 44.80
• TPSA: 207.26 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2692.04
LogP ≤ 5	44.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The IUPAC name of 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 157140623) is 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

What is the SMILES notation for 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The canonical SMILES for 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is c1ccc(-n2c3ccccc3c3cc(-c4cncc5[se]c6nncc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6c45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cncc5c4-c4c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cnnc4C5)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cncc5oc6nncc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6c45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cncc5sc6nncc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6c45)ccc32)cc1.

What is the InChIKey of 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The InChIKey is AKDJYUUTCBNTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5.C45H27N5O.C45H27N5S.C45H27N5Se/c1-3-11-32(12-4-1)50-41-17-9-7-15-34(41)36-23-29(19-21-43(36)50)38-27-47-26-31-25-40-46(45(31)38)39(28-48-49-40)30-20-22-44-37(24-30)35-16-8-10-18-42(35)51(44)33-13-5-2-6-14-33;3*1-3-11-30(12-4-1)49-38-17-9-7-15-32(38)34-23-28(19-21-40(34)49)36-25-46-27-42-43(36)44-37(26-47-48-45(44)51-42)29-20-22-41-35(24-29)33-16-8-10-18-39(33)50(41)31-13-5-2-6-14-31/h1-24,26-28H,25H2;3*1-27H.

What are the key properties of 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 2692.04 g/mol, XLogP of 44.80, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3,13-bis(9-phenylcarbazol-3-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 157140623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).