9-[3-(1-chloro-2,3,6,7,8,9-hexadeuteriodibenzofuran-4-yl)-2,4,5,6-tetradeuteriophenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole

C30H18ClNO — CID 176608666

About 9-[3-(1-chloro-2,3,6,7,8,9-hexadeuteriodibenzofuran-4-yl)-2,4,5,6-tetradeuteriophenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole

9-[3-(1-chloro-2,3,6,7,8,9-hexadeuteriodibenzofuran-4-yl)-2,4,5,6-tetradeuteriophenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (PubChem CID 176608666) has the molecular formula C30H18ClNO and a molecular weight of 462.04 g/mol. Its IUPAC name is 9-[3-(1-chloro-2,3,6,7,8,9-hexadeuteriodibenzofuran-4-yl)-2,4,5,6-tetradeuteriophenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole.

Molecular Properties

• Compound Name: 9-[3-(1-chloro-2,3,6,7,8,9-hexadeuteriodibenzofuran-4-yl)-2,4,5,6-tetradeuteriophenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
• PubChem CID: 176608666
• Molecular Formula: C30H18ClNO
• Molecular Weight: 462.04 g/mol
• Exact Mass: 461.22
• IUPAC Name: 9-[3-(1-chloro-2,3,6,7,8,9-hexadeuteriodibenzofuran-4-yl)-2,4,5,6-tetradeuteriophenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c(Cl)c3c2oc2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C30H18ClNO/c31-25-17-16-21(30-29(25)24-12-3-6-15-28(24)33-30)19-8-7-9-20(18-19)32-26-13-4-1-10-22(26)23-11-2-5-14-27(23)32/h1-18H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D
• InChIKey: ZCHXNNGAERZFJF-QICNJPGCSA-N
• XLogP: 9.00
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.04
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9-[3-(1-chloro-2,3,6,7,8,9-hexadeuteriodibenzofuran-4-yl)-2,4,5,6-tetradeuteriophenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The IUPAC name of 9-[3-(1-chloro-2,3,6,7,8,9-hexadeuteriodibenzofuran-4-yl)-2,4,5,6-tetradeuteriophenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (CID 176608666) is 9-[3-(1-chloro-2,3,6,7,8,9-hexadeuteriodibenzofuran-4-yl)-2,4,5,6-tetradeuteriophenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole.

What is the SMILES notation for 9-[3-(1-chloro-2,3,6,7,8,9-hexadeuteriodibenzofuran-4-yl)-2,4,5,6-tetradeuteriophenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The canonical SMILES for 9-[3-(1-chloro-2,3,6,7,8,9-hexadeuteriodibenzofuran-4-yl)-2,4,5,6-tetradeuteriophenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole is [2H]c1c([2H])c(-c2c([2H])c([2H])c(Cl)c3c2oc2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1[2H].

What is the InChIKey of 9-[3-(1-chloro-2,3,6,7,8,9-hexadeuteriodibenzofuran-4-yl)-2,4,5,6-tetradeuteriophenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The InChIKey is ZCHXNNGAERZFJF-QICNJPGCSA-N. The full InChI is InChI=1S/C30H18ClNO/c31-25-17-16-21(30-29(25)24-12-3-6-15-28(24)33-30)19-8-7-9-20(18-19)32-26-13-4-1-10-22(26)23-11-2-5-14-27(23)32/h1-18H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D.

What are the key properties of 9-[3-(1-chloro-2,3,6,7,8,9-hexadeuteriodibenzofuran-4-yl)-2,4,5,6-tetradeuteriophenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

9-[3-(1-chloro-2,3,6,7,8,9-hexadeuteriodibenzofuran-4-yl)-2,4,5,6-tetradeuteriophenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole has a molecular weight of 462.04 g/mol, XLogP of 9.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(1-chloro-2,3,6,7,8,9-hexadeuteriodibenzofuran-4-yl)-2,4,5,6-tetradeuteriophenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole is sourced from PubChem (CID 176608666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).