3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole

C53H33N5 — CID 140922472

IUPAC3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1
InChIInChI=1S/C53H33N5/c1-54-46-24-12-8-20-41(46)37-30-38(53-55-47(35-16-4-2-5-17-35)34-48(56-53)36-18-6-3-7-19-36)32-40(31-37)58-51-27-15-11-23-44(51)45-33-39(28-29-52(45)58)57-49-25-13-9-21-42(49)43-22-10-14-26-50(43)57/h2-34H
InChIKeyAJJFRSFNMRXUSF-UHFFFAOYSA-N
MW739.88 g/mol
LogP13.89
Rot. Bonds6

About 3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole

3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole (PubChem CID 140922472) has the molecular formula C53H33N5 and a molecular weight of 739.88 g/mol. Its IUPAC name is 3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole.

Molecular Properties

Compound Name3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
PubChem CID140922472
Molecular FormulaC53H33N5
Molecular Weight739.88 g/mol
Exact Mass739.27
IUPAC Name3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1
InChIInChI=1S/C53H33N5/c1-54-46-24-12-8-20-41(46)37-30-38(53-55-47(35-16-4-2-5-17-35)34-48(56-53)36-18-6-3-7-19-36)32-40(31-37)58-51-27-15-11-23-44(51)45-33-39(28-29-52(45)58)57-49-25-13-9-21-42(49)43-22-10-14-26-50(43)57/h2-34H
InChIKeyAJJFRSFNMRXUSF-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-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 140922390
3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
CID 140779726
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 140922330
9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole
CID 140779474
9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-2-(3-phenylphenyl)carbazole
CID 140922395
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]phenyl]phenyl]carbazole
CID 140779361
9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine
CID 140922146
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,6-diisocyanophenyl]carbazole
CID 140779278
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diisocyanophenyl]phenyl]phenyl]carbazole
CID 140779340
9-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-2-(3-phenylphenyl)carbazole
CID 140922445
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
9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-2-isocyanophenyl]phenyl]phenyl]-3-carbazol-9-ylcarbazole
CID 140779767

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole?
The IUPAC name of 3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole (CID 140922472) is 3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole.
What is the SMILES notation for 3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole?
The canonical SMILES for 3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole is [C-]#[N+]c1ccccc1-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1.
What is the InChIKey of 3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole?
The InChIKey is AJJFRSFNMRXUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5/c1-54-46-24-12-8-20-41(46)37-30-38(53-55-47(35-16-4-2-5-17-35)34-48(56-53)36-18-6-3-7-19-36)32-40(31-37)58-51-27-15-11-23-44(51)45-33-39(28-29-52(45)58)57-49-25-13-9-21-42(49)43-22-10-14-26-50(43)57/h2-34H.
What are the key properties of 3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole?
3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)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-[3-(4,6-diphenylpyrimidin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole is sourced from PubChem (CID 140922472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).