1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-9-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazole

C48H30N2 — CID 168748524

About 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-9-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazole

1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-9-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazole (PubChem CID 168748524) has the molecular formula C48H30N2 and a molecular weight of 664.97 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-9-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-9-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazole
• PubChem CID: 168748524
• Molecular Formula: C48H30N2
• Molecular Weight: 664.97 g/mol
• Exact Mass: 664.43
• IUPAC Name: 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-9-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4c([2H])c([2H])c5c(c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4n5-c4c([2H])c([2H])c5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c6c5c4[2H])c([2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C48H30N2/c1-2-12-33(13-3-1)49-45-20-10-8-18-40(45)43-28-31(22-26-47(43)49)32-23-27-48-44(29-32)41-19-9-11-21-46(41)50(48)34-24-25-39-37-16-5-4-14-35(37)36-15-6-7-17-38(36)42(39)30-34/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D
• InChIKey: PXPYKGYTDLRFFP-GMLXFPMMSA-N
• XLogP: 13.01
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.97
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-9-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazole?

The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-9-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazole (CID 168748524) is 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-9-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazole.

What is the SMILES notation for 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-9-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazole?

The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-9-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazole is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4c([2H])c([2H])c5c(c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4n5-c4c([2H])c([2H])c5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c6c5c4[2H])c([2H])c([2H])c32)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-9-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazole?

The InChIKey is PXPYKGYTDLRFFP-GMLXFPMMSA-N. The full InChI is InChI=1S/C48H30N2/c1-2-12-33(13-3-1)49-45-20-10-8-18-40(45)43-28-31(22-26-47(43)49)32-23-27-48-44(29-32)41-19-9-11-21-46(41)50(48)34-24-25-39-37-16-5-4-14-35(37)36-15-6-7-17-38(36)42(39)30-34/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D.

What are the key properties of 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-9-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazole?

1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-9-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazole has a molecular weight of 664.97 g/mol, XLogP of 13.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-9-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)carbazole is sourced from PubChem (CID 168748524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).