1,2,3,4,5,7,8-heptadeuterio-9-(4-deuteriophenyl)-6-(9-phenylcarbazol-3-yl)carbazole

C36H24N2 — CID 172512017

IUPAC1,2,3,4,5,7,8-heptadeuterio-9-(4-deuteriophenyl)-6-(9-phenylcarbazol-3-yl)carbazole
SMILES[2H]c1ccc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c([2H])c([2H])c32)cc1
InChIInChI=1S/C36H24N2/c1-3-11-27(12-4-1)37-33-17-9-7-15-29(33)31-23-25(19-21-35(31)37)26-20-22-36-32(24-26)30-16-8-10-18-34(30)38(36)28-13-5-2-6-14-28/h1-24H/i1D,7D,9D,15D,17D,19D,21D,23D
InChIKeyMHTPESFJWCJELK-AAVPQRBFSA-N
MW492.65 g/mol
LogP9.55
Rot. Bonds3

About 1,2,3,4,5,7,8-heptadeuterio-9-(4-deuteriophenyl)-6-(9-phenylcarbazol-3-yl)carbazole

1,2,3,4,5,7,8-heptadeuterio-9-(4-deuteriophenyl)-6-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 172512017) has the molecular formula C36H24N2 and a molecular weight of 492.65 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-9-(4-deuteriophenyl)-6-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

Compound Name1,2,3,4,5,7,8-heptadeuterio-9-(4-deuteriophenyl)-6-(9-phenylcarbazol-3-yl)carbazole
PubChem CID172512017
Molecular FormulaC36H24N2
Molecular Weight492.65 g/mol
Exact Mass492.24
IUPAC Name1,2,3,4,5,7,8-heptadeuterio-9-(4-deuteriophenyl)-6-(9-phenylcarbazol-3-yl)carbazole
SMILES[2H]c1ccc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c([2H])c([2H])c32)cc1
InChIInChI=1S/C36H24N2/c1-3-11-27(12-4-1)37-33-17-9-7-15-29(33)31-23-25(19-21-35(31)37)26-20-22-36-32(24-26)30-16-8-10-18-34(30)38(36)28-13-5-2-6-14-28/h1-24H/i1D,7D,9D,15D,17D,19D,21D,23D
InChIKeyMHTPESFJWCJELK-AAVPQRBFSA-N
XLogP9.55
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4-deuteriophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 172511986
1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 167377908
3-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole;1,2,3,4,5,7,8-heptadeuterio-6-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 158327802
1,2,3,4,5,7,8-heptadeuterio-6-(7,9-diphenylcarbazol-3-yl)-9-(4-naphthalen-1-ylphenyl)carbazole
CID 169012283
1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 164788730
1,2,3,4,5,7,8-heptadeuterio-9-[4-(4-phenylphenyl)phenyl]-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole
CID 169011906
1,2,3,4,5,7,8-heptadeuterio-6-(5,9-diphenylcarbazol-3-yl)-9-[9-(2-phenylphenyl)carbazol-3-yl]carbazole
CID 169012054
2,4-dideuterio-3-(7,9-diphenylcarbazol-3-yl)-9-phenylcarbazole
CID 169011934
1,2,3,4,5,6,8-heptadeuterio-9-(4-deuteriophenyl)-7-[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole
CID 167377854
1,2,4-trideuterio-8,9-diphenyl-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 169011797
1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole
CID 169011849
1,2,3,4,5,7,8-heptadeuterio-9-[4-(4-phenylphenyl)phenyl]-6-[5-phenyl-9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 169012084

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-9-(4-deuteriophenyl)-6-(9-phenylcarbazol-3-yl)carbazole?
The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-9-(4-deuteriophenyl)-6-(9-phenylcarbazol-3-yl)carbazole (CID 172512017) is 1,2,3,4,5,7,8-heptadeuterio-9-(4-deuteriophenyl)-6-(9-phenylcarbazol-3-yl)carbazole.
What is the SMILES notation for 1,2,3,4,5,7,8-heptadeuterio-9-(4-deuteriophenyl)-6-(9-phenylcarbazol-3-yl)carbazole?
The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-9-(4-deuteriophenyl)-6-(9-phenylcarbazol-3-yl)carbazole is [2H]c1ccc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c([2H])c([2H])c32)cc1.
What is the InChIKey of 1,2,3,4,5,7,8-heptadeuterio-9-(4-deuteriophenyl)-6-(9-phenylcarbazol-3-yl)carbazole?
The InChIKey is MHTPESFJWCJELK-AAVPQRBFSA-N. The full InChI is InChI=1S/C36H24N2/c1-3-11-27(12-4-1)37-33-17-9-7-15-29(33)31-23-25(19-21-35(31)37)26-20-22-36-32(24-26)30-16-8-10-18-34(30)38(36)28-13-5-2-6-14-28/h1-24H/i1D,7D,9D,15D,17D,19D,21D,23D.
What are the key properties of 1,2,3,4,5,7,8-heptadeuterio-9-(4-deuteriophenyl)-6-(9-phenylcarbazol-3-yl)carbazole?
1,2,3,4,5,7,8-heptadeuterio-9-(4-deuteriophenyl)-6-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 492.65 g/mol, XLogP of 9.55, 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-9-(4-deuteriophenyl)-6-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 172512017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).