1,3,4,5,6,7,8-heptadeuterio-9-[2-[5-deuterio-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(1,3,4,5,6,7,8-heptadeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole

C50H31N7 — CID 176634554

About 1,3,4,5,6,7,8-heptadeuterio-9-[2-[5-deuterio-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(1,3,4,5,6,7,8-heptadeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole

1,3,4,5,6,7,8-heptadeuterio-9-[2-[5-deuterio-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(1,3,4,5,6,7,8-heptadeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole (PubChem CID 176634554) has the molecular formula C50H31N7 and a molecular weight of 758.02 g/mol. Its IUPAC name is 1,3,4,5,6,7,8-heptadeuterio-9-[2-[5-deuterio-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(1,3,4,5,6,7,8-heptadeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1,3,4,5,6,7,8-heptadeuterio-9-[2-[5-deuterio-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(1,3,4,5,6,7,8-heptadeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole
• PubChem CID: 176634554
• Molecular Formula: C50H31N7
• Molecular Weight: 758.02 g/mol
• Exact Mass: 757.44
• IUPAC Name: 1,3,4,5,6,7,8-heptadeuterio-9-[2-[5-deuterio-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(1,3,4,5,6,7,8-heptadeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole
• SMILES: [2H]c1nc([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c1-n1c2c([2H])nc([2H])c([2H])c2c2c([2H])c([2H])c([2H])c([2H])c21
• InChI: InChI=1S/C50H31N7/c1-2-13-32(14-3-1)40-29-41(54-50(53-40)57-44-22-10-6-15-33(44)34-16-7-11-23-45(34)57)39-19-12-24-46(55-42-20-8-4-17-35(42)37-25-27-51-30-47(37)55)49(39)56-43-21-9-5-18-36(43)38-26-28-52-31-48(38)56/h1-31H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,13D,14D,15D,16D,17D,18D,20D,21D,22D,23D,25D,26D,27D,28D,29D,30D,31D
• InChIKey: MLXXVERUHIQMHE-PBCLCSFKSA-N
• XLogP: 11.89
• TPSA: 66.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.02
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6,7,8-heptadeuterio-9-[2-[5-deuterio-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(1,3,4,5,6,7,8-heptadeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole?

The IUPAC name of 1,3,4,5,6,7,8-heptadeuterio-9-[2-[5-deuterio-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(1,3,4,5,6,7,8-heptadeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole (CID 176634554) is 1,3,4,5,6,7,8-heptadeuterio-9-[2-[5-deuterio-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(1,3,4,5,6,7,8-heptadeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole.

What is the SMILES notation for 1,3,4,5,6,7,8-heptadeuterio-9-[2-[5-deuterio-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(1,3,4,5,6,7,8-heptadeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole?

The canonical SMILES for 1,3,4,5,6,7,8-heptadeuterio-9-[2-[5-deuterio-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(1,3,4,5,6,7,8-heptadeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole is [2H]c1nc([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c1-n1c2c([2H])nc([2H])c([2H])c2c2c([2H])c([2H])c([2H])c([2H])c21.

What is the InChIKey of 1,3,4,5,6,7,8-heptadeuterio-9-[2-[5-deuterio-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(1,3,4,5,6,7,8-heptadeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole?

The InChIKey is MLXXVERUHIQMHE-PBCLCSFKSA-N. The full InChI is InChI=1S/C50H31N7/c1-2-13-32(14-3-1)40-29-41(54-50(53-40)57-44-22-10-6-15-33(44)34-16-7-11-23-45(34)57)39-19-12-24-46(55-42-20-8-4-17-35(42)37-25-27-51-30-47(37)55)49(39)56-43-21-9-5-18-36(43)38-26-28-52-31-48(38)56/h1-31H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,13D,14D,15D,16D,17D,18D,20D,21D,22D,23D,25D,26D,27D,28D,29D,30D,31D.

What are the key properties of 1,3,4,5,6,7,8-heptadeuterio-9-[2-[5-deuterio-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(1,3,4,5,6,7,8-heptadeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole?

1,3,4,5,6,7,8-heptadeuterio-9-[2-[5-deuterio-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(1,3,4,5,6,7,8-heptadeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole has a molecular weight of 758.02 g/mol, XLogP of 11.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,5,6,7,8-heptadeuterio-9-[2-[5-deuterio-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(1,3,4,5,6,7,8-heptadeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 176634554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).