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

C181H110N20OSSe — CID 157165786

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

4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 157165786) has the molecular formula C181H110N20OSSe and a molecular weight of 2692.04 g/mol. Its IUPAC name is 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

• Compound Name: 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• PubChem CID: 157165786
• Molecular Formula: C181H110N20OSSe
• Molecular Weight: 2692.04 g/mol
• Exact Mass: 2690.81
• IUPAC Name: 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• SMILES: c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)Cc4nnc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc4-5)cc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)[se]c4nnc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc45)cc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)oc4nnc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc45)cc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)sc4nnc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc45)cc32)cc1
• InChI: InChI=1S/C46H29N5.C45H27N5O.C45H27N5S.C45H27N5Se/c1-3-11-32(12-4-1)50-43-17-9-7-15-34(43)36-21-19-29(24-45(36)50)40-26-38-31(28-47-40)23-42-39(38)27-41(48-49-42)30-20-22-37-35-16-8-10-18-44(35)51(46(37)25-30)33-13-5-2-6-14-33;3*1-3-11-30(12-4-1)49-40-17-9-7-15-32(40)34-21-19-28(23-42(34)49)38-25-36-37-26-39(47-48-45(37)51-44(36)27-46-38)29-20-22-35-33-16-8-10-18-41(33)50(43(35)24-29)31-13-5-2-6-14-31/h1-22,24-28H,23H2;3*1-27H
• InChIKey: AMWVONCLGYHCSI-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 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The IUPAC name of 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 157165786) is 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

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

The canonical SMILES for 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)Cc4nnc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc4-5)cc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)[se]c4nnc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc45)cc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)oc4nnc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc45)cc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)sc4nnc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc45)cc32)cc1.

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

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

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

4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-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 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-selena-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-8-thia-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylcarbazol-2-yl)-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 157165786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).