1,2,4-trideuterio-5,9-bis(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole

C60H40N2 — CID 169012061

IUPAC1,2,4-trideuterio-5,9-bis(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
SMILES[2H]c1c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccccc3)cc2)c([2H])c2c3c(-c4ccc(-c5ccccc5)cc4)cccc3n(-c3ccc(-c4ccccc4)cc3)c2c1[2H]
InChIInChI=1S/C60H40N2/c1-4-13-41(14-5-1)44-23-25-47(26-24-44)52-20-12-22-59-60(52)55-40-49(32-38-58(55)62(59)51-35-29-46(30-36-51)43-17-8-3-9-18-43)48-31-37-57-54(39-48)53-19-10-11-21-56(53)61(57)50-33-27-45(28-34-50)42-15-6-2-7-16-42/h1-40H/i32D,38D,40D
InChIKeyCFSMGEGECBLRMQ-VKPBFUOKSA-N
MW792.01 g/mol
LogP16.22
Rot. Bonds7

About 1,2,4-trideuterio-5,9-bis(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole

1,2,4-trideuterio-5,9-bis(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole (PubChem CID 169012061) has the molecular formula C60H40N2 and a molecular weight of 792.01 g/mol. Its IUPAC name is 1,2,4-trideuterio-5,9-bis(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole.

Molecular Properties

Compound Name1,2,4-trideuterio-5,9-bis(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
PubChem CID169012061
Molecular FormulaC60H40N2
Molecular Weight792.01 g/mol
Exact Mass791.34
IUPAC Name1,2,4-trideuterio-5,9-bis(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
SMILES[2H]c1c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccccc3)cc2)c([2H])c2c3c(-c4ccc(-c5ccccc5)cc4)cccc3n(-c3ccc(-c4ccccc4)cc3)c2c1[2H]
InChIInChI=1S/C60H40N2/c1-4-13-41(14-5-1)44-23-25-47(26-24-44)52-20-12-22-59-60(52)55-40-49(32-38-58(55)62(59)51-35-29-46(30-36-51)43-17-8-3-9-18-43)48-31-37-57-54(39-48)53-19-10-11-21-56(53)61(57)50-33-27-45(28-34-50)42-15-6-2-7-16-42/h1-40H/i32D,38D,40D
InChIKeyCFSMGEGECBLRMQ-VKPBFUOKSA-N
XLogP16.22
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.01
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,4-trideuterio-5,9-diphenyl-3-[1,2,4-trideuterio-9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 169012275
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-(3-phenylphenyl)-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 169012272
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
5,9-diphenyl-3-(9-phenylcarbazol-3-yl)carbazole;5-phenyl-3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 160685377
5,9-diphenyl-3-(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 162115946
9-phenyl-5-(4-phenylphenyl)-3-[9-[4-(4-phenylphenyl)phenyl]carbazol-3-yl]carbazole
CID 170073009
1,2,3,4,5,7,8-heptadeuterio-6-(5,9-diphenylcarbazol-3-yl)-9-[9-(2-phenylphenyl)carbazol-3-yl]carbazole
CID 169012054
9-phenyl-3-(9-phenylcarbazol-3-yl)-5-[4-(4-phenylphenyl)phenyl]carbazole
CID 134369783
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
1,2,3,5,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 169011858
9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-4-yl]carbazole
CID 146187387

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trideuterio-5,9-bis(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole?
The IUPAC name of 1,2,4-trideuterio-5,9-bis(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole (CID 169012061) is 1,2,4-trideuterio-5,9-bis(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole.
What is the SMILES notation for 1,2,4-trideuterio-5,9-bis(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole?
The canonical SMILES for 1,2,4-trideuterio-5,9-bis(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole is [2H]c1c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccccc3)cc2)c([2H])c2c3c(-c4ccc(-c5ccccc5)cc4)cccc3n(-c3ccc(-c4ccccc4)cc3)c2c1[2H].
What is the InChIKey of 1,2,4-trideuterio-5,9-bis(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole?
The InChIKey is CFSMGEGECBLRMQ-VKPBFUOKSA-N. The full InChI is InChI=1S/C60H40N2/c1-4-13-41(14-5-1)44-23-25-47(26-24-44)52-20-12-22-59-60(52)55-40-49(32-38-58(55)62(59)51-35-29-46(30-36-51)43-17-8-3-9-18-43)48-31-37-57-54(39-48)53-19-10-11-21-56(53)61(57)50-33-27-45(28-34-50)42-15-6-2-7-16-42/h1-40H/i32D,38D,40D.
What are the key properties of 1,2,4-trideuterio-5,9-bis(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole?
1,2,4-trideuterio-5,9-bis(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole has a molecular weight of 792.01 g/mol, XLogP of 16.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trideuterio-5,9-bis(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole is sourced from PubChem (CID 169012061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).