3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole

C58H40N4 — CID 139456140

IUPAC3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
SMILESC1=CC2C(C=C1c1ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc1)c1ccccc1N2c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C58H40N4/c1-4-14-41(15-5-1)52-38-53(42-16-6-2-7-17-42)60-58(59-52)43-26-24-39(25-27-43)44-30-35-57-51(36-44)49-21-11-13-23-55(49)62(57)47-32-28-40(29-33-47)45-31-34-56-50(37-45)48-20-10-12-22-54(48)61(56)46-18-8-3-9-19-46/h1-38,51,57H
InChIKeyJELCXCNWPZZCIZ-UHFFFAOYSA-N
MW792.99 g/mol
LogP14.50
Rot. Bonds7

About 3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole

3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole (PubChem CID 139456140) has the molecular formula C58H40N4 and a molecular weight of 792.99 g/mol. Its IUPAC name is 3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
PubChem CID139456140
Molecular FormulaC58H40N4
Molecular Weight792.99 g/mol
Exact Mass792.33
IUPAC Name3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
SMILESC1=CC2C(C=C1c1ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc1)c1ccccc1N2c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C58H40N4/c1-4-14-41(15-5-1)52-38-53(42-16-6-2-7-17-42)60-58(59-52)43-26-24-39(25-27-43)44-30-35-57-51(36-44)49-21-11-13-23-55(49)62(57)47-32-28-40(29-33-47)45-31-34-56-50(37-45)48-20-10-12-22-54(48)61(56)46-18-8-3-9-19-46/h1-38,51,57H
InChIKeyJELCXCNWPZZCIZ-UHFFFAOYSA-N
XLogP14.50
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.99
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4a,9a-dihydrocarbazole;3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4a,9a-dihydrocarbazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 157423002
9-phenyl-3-[2-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)phenyl]carbazole
CID 130180361
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 139456080
9-phenyl-3-[9-phenyl-6-(9-phenylcarbazol-3-yl)-4a,9a-dihydrocarbazol-3-yl]carbazole
CID 121475725
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871
3-(6,9-diphenylcarbazol-3-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylcarbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 161143744
5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146339498
6-[3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol
CID 144560235
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164
9-(3-carbazol-9-ylphenyl)-3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;9-(4-carbazol-9-ylphenyl)-3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 158945712
5,9-diphenyl-3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazole
CID 174252041
3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 149382960

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole?
The IUPAC name of 3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole (CID 139456140) is 3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole?
The canonical SMILES for 3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole is C1=CC2C(C=C1c1ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc1)c1ccccc1N2c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of 3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole?
The InChIKey is JELCXCNWPZZCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N4/c1-4-14-41(15-5-1)52-38-53(42-16-6-2-7-17-42)60-58(59-52)43-26-24-39(25-27-43)44-30-35-57-51(36-44)49-21-11-13-23-55(49)62(57)47-32-28-40(29-33-47)45-31-34-56-50(37-45)48-20-10-12-22-54(48)61(56)46-18-8-3-9-19-46/h1-38,51,57H.
What are the key properties of 3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole?
3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole has a molecular weight of 792.99 g/mol, XLogP of 14.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 139456140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).