3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole

C59H36N6 — CID 140779726

IUPAC3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
SMILES[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)cc(-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)n1
InChIInChI=1S/C59H36N6/c1-60-50-22-10-5-21-47(50)59-61-51(38-15-3-2-4-16-38)37-52(62-59)39-27-29-40(30-28-39)63-57-33-31-41(64-53-23-11-6-17-43(53)44-18-7-12-24-54(44)64)35-48(57)49-36-42(32-34-58(49)63)65-55-25-13-8-19-45(55)46-20-9-14-26-56(46)65/h2-37H
InChIKeySZERCMVNEZUMRY-UHFFFAOYSA-N
MW828.98 g/mol
LogP15.32
Rot. Bonds6

About 3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole

3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole (PubChem CID 140779726) has the molecular formula C59H36N6 and a molecular weight of 828.98 g/mol. Its IUPAC name is 3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole.

Molecular Properties

Compound Name3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
PubChem CID140779726
Molecular FormulaC59H36N6
Molecular Weight828.98 g/mol
Exact Mass828.30
IUPAC Name3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
SMILES[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)cc(-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)n1
InChIInChI=1S/C59H36N6/c1-60-50-22-10-5-21-47(50)59-61-51(38-15-3-2-4-16-38)37-52(62-59)39-27-29-40(30-28-39)63-57-33-31-41(64-53-23-11-6-17-43(53)44-18-7-12-24-54(44)64)35-48(57)49-36-42(32-34-58(49)63)65-55-25-13-8-19-45(55)46-20-9-14-26-56(46)65/h2-37H
InChIKeySZERCMVNEZUMRY-UHFFFAOYSA-N
XLogP15.32
TPSA44.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.98
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole
CID 140779474
3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 140922472
9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-2-isocyanophenyl]phenyl]phenyl]-3-carbazol-9-ylcarbazole
CID 140779767
3-carbazol-9-yl-9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 140922390
9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 140779758
9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile
CID 162194032
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]phenyl]phenyl]carbazole
CID 140779361
2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-isocyanobenzonitrile
CID 140779345
2-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile
CID 140779790
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diisocyanophenyl]phenyl]phenyl]carbazole
CID 140779340
3-carbazol-9-yl-9-[4-[2-(2-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
CID 126730487
9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 161166104

Frequently Asked Questions

What is the IUPAC name of 3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole?
The IUPAC name of 3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole (CID 140779726) is 3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole.
What is the SMILES notation for 3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole?
The canonical SMILES for 3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole is [C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)cc(-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)n1.
What is the InChIKey of 3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole?
The InChIKey is SZERCMVNEZUMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N6/c1-60-50-22-10-5-21-47(50)59-61-51(38-15-3-2-4-16-38)37-52(62-59)39-27-29-40(30-28-39)63-57-33-31-41(64-53-23-11-6-17-43(53)44-18-7-12-24-54(44)64)35-48(57)49-36-42(32-34-58(49)63)65-55-25-13-8-19-45(55)46-20-9-14-26-56(46)65/h2-37H.
What are the key properties of 3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole?
3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole has a molecular weight of 828.98 g/mol, XLogP of 15.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole is sourced from PubChem (CID 140779726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).