9-phenyl-3-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)xanthen-2-yl]phenyl]carbazole

C39H29NO — CID 177127059

About 9-phenyl-3-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)xanthen-2-yl]phenyl]carbazole

9-phenyl-3-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)xanthen-2-yl]phenyl]carbazole (PubChem CID 177127059) has the molecular formula C39H29NO and a molecular weight of 544.77 g/mol. Its IUPAC name is 9-phenyl-3-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)xanthen-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-phenyl-3-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)xanthen-2-yl]phenyl]carbazole
• PubChem CID: 177127059
• Molecular Formula: C39H29NO
• Molecular Weight: 544.77 g/mol
• Exact Mass: 544.33
• IUPAC Name: 9-phenyl-3-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)xanthen-2-yl]phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c([2H])c(-c3c([2H])c([2H])c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c([2H])c3[2H])c([2H])c1C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C39H29NO/c1-39(2)33-13-7-9-15-37(33)41-38-23-21-29(25-34(38)39)27-18-16-26(17-19-27)28-20-22-36-32(24-28)31-12-6-8-14-35(31)40(36)30-10-4-3-5-11-30/h3-25H,1-2H3/i1D3,2D3,7D,9D,13D,15D,16D,17D,18D,19D,21D,23D,25D
• InChIKey: PIVIRGUYKPMMME-UDVZFFGBSA-N
• XLogP: 10.55
• TPSA: 14.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.77
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)xanthen-2-yl]phenyl]carbazole?

The IUPAC name of 9-phenyl-3-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)xanthen-2-yl]phenyl]carbazole (CID 177127059) is 9-phenyl-3-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)xanthen-2-yl]phenyl]carbazole.

What is the SMILES notation for 9-phenyl-3-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)xanthen-2-yl]phenyl]carbazole?

The canonical SMILES for 9-phenyl-3-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)xanthen-2-yl]phenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c([2H])c(-c3c([2H])c([2H])c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c([2H])c3[2H])c([2H])c1C2(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of 9-phenyl-3-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)xanthen-2-yl]phenyl]carbazole?

The InChIKey is PIVIRGUYKPMMME-UDVZFFGBSA-N. The full InChI is InChI=1S/C39H29NO/c1-39(2)33-13-7-9-15-37(33)41-38-23-21-29(25-34(38)39)27-18-16-26(17-19-27)28-20-22-36-32(24-28)31-12-6-8-14-35(31)40(36)30-10-4-3-5-11-30/h3-25H,1-2H3/i1D3,2D3,7D,9D,13D,15D,16D,17D,18D,19D,21D,23D,25D.

What are the key properties of 9-phenyl-3-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)xanthen-2-yl]phenyl]carbazole?

9-phenyl-3-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)xanthen-2-yl]phenyl]carbazole has a molecular weight of 544.77 g/mol, XLogP of 10.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-3-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)xanthen-2-yl]phenyl]carbazole is sourced from PubChem (CID 177127059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).