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

C50H31N7 — CID 176634675

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

5,6,7,8-tetradeuterio-9-[2,3,4-trideuterio-5-[5-deuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(5,6,7,8-tetradeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole (PubChem CID 176634675) has the molecular formula C50H31N7 and a molecular weight of 755.00 g/mol. Its IUPAC name is 5,6,7,8-tetradeuterio-9-[2,3,4-trideuterio-5-[5-deuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(5,6,7,8-tetradeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 5,6,7,8-tetradeuterio-9-[2,3,4-trideuterio-5-[5-deuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(5,6,7,8-tetradeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole
• PubChem CID: 176634675
• Molecular Formula: C50H31N7
• Molecular Weight: 755.00 g/mol
• Exact Mass: 754.42
• IUPAC Name: 5,6,7,8-tetradeuterio-9-[2,3,4-trideuterio-5-[5-deuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(5,6,7,8-tetradeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole
• SMILES: [2H]c1c(-c2c([2H])c([2H])c([2H])c(-n3c4cnccc4c4c([2H])c([2H])c([2H])c([2H])c43)c2-n2c3cnccc3c3c([2H])c([2H])c([2H])c([2H])c32)nc(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])nc1-n1c2c([2H])c([2H])c([2H])c([2H])c2c2c([2H])c([2H])c([2H])c([2H])c21
• InChI: InChI=1S/C50H31N7/c1-2-13-32(14-3-1)50-53-40(29-48(54-50)56-42-21-9-5-15-33(42)34-16-6-10-22-43(34)56)39-19-12-24-45(55-41-20-8-4-17-35(41)37-25-27-51-30-46(37)55)49(39)57-44-23-11-7-18-36(44)38-26-28-52-31-47(38)57/h1-31H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,29D
• InChIKey: BJSWWDLALPRLFI-AXPRJRAJSA-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	755.00
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5,6,7,8-tetradeuterio-9-[2,3,4-trideuterio-5-[5-deuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(5,6,7,8-tetradeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole (CID 176634675) is 5,6,7,8-tetradeuterio-9-[2,3,4-trideuterio-5-[5-deuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(5,6,7,8-tetradeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole.

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

The canonical SMILES for 5,6,7,8-tetradeuterio-9-[2,3,4-trideuterio-5-[5-deuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(5,6,7,8-tetradeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole is [2H]c1c(-c2c([2H])c([2H])c([2H])c(-n3c4cnccc4c4c([2H])c([2H])c([2H])c([2H])c43)c2-n2c3cnccc3c3c([2H])c([2H])c([2H])c([2H])c32)nc(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])nc1-n1c2c([2H])c([2H])c([2H])c([2H])c2c2c([2H])c([2H])c([2H])c([2H])c21.

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

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

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

5,6,7,8-tetradeuterio-9-[2,3,4-trideuterio-5-[5-deuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(5,6,7,8-tetradeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole has a molecular weight of 755.00 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 5,6,7,8-tetradeuterio-9-[2,3,4-trideuterio-5-[5-deuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]-6-(5,6,7,8-tetradeuteriopyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 176634675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).