1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole

C54H36N2 — CID 169011849

IUPAC1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3ccccc3-c3ccccc3)c([2H])c([2H])c1n2-c1ccccc1-c1ccccc1
InChIInChI=1S/C54H36N2/c1-4-16-37(17-5-1)40-28-31-53-47(34-40)48-36-42(30-33-54(48)56(53)50-26-14-11-23-44(50)39-20-8-3-9-21-39)41-29-32-52-46(35-41)45-24-12-15-27-51(45)55(52)49-25-13-10-22-43(49)38-18-6-2-7-19-38/h1-36H/i12D,15D,24D,27D,29D,32D,35D
InChIKeyQNFKYKRHWOCRRO-CZQNTVOTSA-N
MW719.94 g/mol
LogP14.55
Rot. Bonds6

About 1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole

1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole (PubChem CID 169011849) has the molecular formula C54H36N2 and a molecular weight of 719.94 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole.

Molecular Properties

Compound Name1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole
PubChem CID169011849
Molecular FormulaC54H36N2
Molecular Weight719.94 g/mol
Exact Mass719.33
IUPAC Name1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3ccccc3-c3ccccc3)c([2H])c([2H])c1n2-c1ccccc1-c1ccccc1
InChIInChI=1S/C54H36N2/c1-4-16-37(17-5-1)40-28-31-53-47(34-40)48-36-42(30-33-54(48)56(53)50-26-14-11-23-44(50)39-20-8-3-9-21-39)41-29-32-52-46(35-41)45-24-12-15-27-51(45)55(52)49-25-13-10-22-43(49)38-18-6-2-7-19-38/h1-36H/i12D,15D,24D,27D,29D,32D,35D
InChIKeyQNFKYKRHWOCRRO-CZQNTVOTSA-N
XLogP14.55
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.94
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-[1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole
CID 177280548
1,2,3,4,5,7,8-heptadeuterio-6-(5,9-diphenylcarbazol-3-yl)-9-[9-(2-phenylphenyl)carbazol-3-yl]carbazole
CID 169012054
1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2-phenylphenyl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
CID 172512108
9-[2-[3-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 166037337
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-9-(4-deuteriophenyl)-6-(9-phenylcarbazol-3-yl)carbazole
CID 172512017
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
1,2,3,4,5,7,8-heptadeuterio-9-(3-phenylphenyl)-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 169012272
1,2,3,4,5,7,8-heptadeuterio-6-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole
CID 169012025
1,2,3,4,5,7,8-heptadeuterio-6-[5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 169011944
9-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177113366

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole?
The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole (CID 169011849) is 1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole.
What is the SMILES notation for 1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole?
The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3ccccc3-c3ccccc3)c([2H])c([2H])c1n2-c1ccccc1-c1ccccc1.
What is the InChIKey of 1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole?
The InChIKey is QNFKYKRHWOCRRO-CZQNTVOTSA-N. The full InChI is InChI=1S/C54H36N2/c1-4-16-37(17-5-1)40-28-31-53-47(34-40)48-36-42(30-33-54(48)56(53)50-26-14-11-23-44(50)39-20-8-3-9-21-39)41-29-32-52-46(35-41)45-24-12-15-27-51(45)55(52)49-25-13-10-22-43(49)38-18-6-2-7-19-38/h1-36H/i12D,15D,24D,27D,29D,32D,35D.
What are the key properties of 1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole?
1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole has a molecular weight of 719.94 g/mol, XLogP of 14.55, 6 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-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole is sourced from PubChem (CID 169011849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).