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

C53H33N5 — CID 140779250

IUPAC3-carbazol-9-yl-9-[4-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
SMILES[C-]#[N+]c1cccc(-c2nc(-c3ccccc3)cc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)cc3)n2)c1
InChIInChI=1S/C53H33N5/c1-54-40-15-11-14-39(32-40)53-55-47(37-12-3-2-4-13-37)34-48(56-53)38-24-22-35(23-25-38)36-26-28-41(29-27-36)57-51-21-10-7-18-45(51)46-33-42(30-31-52(46)57)58-49-19-8-5-16-43(49)44-17-6-9-20-50(44)58/h2-34H
InChIKeyCFWWXQCYTKGXAL-UHFFFAOYSA-N
MW739.88 g/mol
LogP13.89
Rot. Bonds6

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

3-carbazol-9-yl-9-[4-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole (PubChem CID 140779250) has the molecular formula C53H33N5 and a molecular weight of 739.88 g/mol. Its IUPAC name is 3-carbazol-9-yl-9-[4-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole.

Molecular Properties

Compound Name3-carbazol-9-yl-9-[4-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
PubChem CID140779250
Molecular FormulaC53H33N5
Molecular Weight739.88 g/mol
Exact Mass739.27
IUPAC Name3-carbazol-9-yl-9-[4-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
SMILES[C-]#[N+]c1cccc(-c2nc(-c3ccccc3)cc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)cc3)n2)c1
InChIInChI=1S/C53H33N5/c1-54-40-15-11-14-39(32-40)53-55-47(37-12-3-2-4-13-37)34-48(56-53)38-24-22-35(23-25-38)36-26-28-41(29-27-36)57-51-21-10-7-18-45(51)46-33-42(30-31-52(46)57)58-49-19-8-5-16-43(49)44-17-6-9-20-50(44)58/h2-34H
InChIKeyCFWWXQCYTKGXAL-UHFFFAOYSA-N
XLogP13.89
TPSA40.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.88
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416
2-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 140779314
3-carbazol-9-yl-9-[4-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 126730445
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]phenyl]phenyl]carbazole
CID 140779361
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diisocyanophenyl]phenyl]phenyl]carbazole
CID 140779340
3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
CID 126730061
9-[4-[6-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 134242078
9-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazole
CID 130359579
5-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 166591978
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,6-diisocyanophenyl]carbazole
CID 140779278
9-[4-[2,6-bis[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126630575
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

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-9-[4-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole?
The IUPAC name of 3-carbazol-9-yl-9-[4-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole (CID 140779250) is 3-carbazol-9-yl-9-[4-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole.
What is the SMILES notation for 3-carbazol-9-yl-9-[4-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole?
The canonical SMILES for 3-carbazol-9-yl-9-[4-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole is [C-]#[N+]c1cccc(-c2nc(-c3ccccc3)cc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)cc3)n2)c1.
What is the InChIKey of 3-carbazol-9-yl-9-[4-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole?
The InChIKey is CFWWXQCYTKGXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5/c1-54-40-15-11-14-39(32-40)53-55-47(37-12-3-2-4-13-37)34-48(56-53)38-24-22-35(23-25-38)36-26-28-41(29-27-36)57-51-21-10-7-18-45(51)46-33-42(30-31-52(46)57)58-49-19-8-5-16-43(49)44-17-6-9-20-50(44)58/h2-34H.
What are the key properties of 3-carbazol-9-yl-9-[4-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole?
3-carbazol-9-yl-9-[4-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole has a molecular weight of 739.88 g/mol, XLogP of 13.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbazol-9-yl-9-[4-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole is sourced from PubChem (CID 140779250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).