9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole

C45H28N2 — CID 167336176

IUPAC9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
SMILES[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C45H28N2/c1-46-34-28-32(30-23-25-35(26-24-30)47-42-21-11-9-15-36(42)37-16-10-12-22-43(37)47)27-33(29-34)45-40-19-7-5-17-38(40)44(31-13-3-2-4-14-31)39-18-6-8-20-41(39)45/h2-29H
InChIKeyMDEUQWBMULBRCG-UHFFFAOYSA-N
MW596.73 g/mol
LogP12.64
Rot. Bonds4

About 9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole

9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole (PubChem CID 167336176) has the molecular formula C45H28N2 and a molecular weight of 596.73 g/mol. Its IUPAC name is 9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
PubChem CID167336176
Molecular FormulaC45H28N2
Molecular Weight596.73 g/mol
Exact Mass596.23
IUPAC Name9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
SMILES[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C45H28N2/c1-46-34-28-32(30-23-25-35(26-24-30)47-42-21-11-9-15-36(42)37-16-10-12-22-43(37)47)27-33(29-34)45-40-19-7-5-17-38(40)44(31-13-3-2-4-14-31)39-18-6-8-20-41(39)45/h2-29H
InChIKeyMDEUQWBMULBRCG-UHFFFAOYSA-N
XLogP12.64
TPSA9.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336428
[3-(4-carbazol-9-ylphenyl)-5-isocyanophenyl]-triphenylsilane
CID 153318392
3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile
CID 167336401
2-(4-carbazol-9-ylphenyl)-4-isocyano-6-(10-phenylanthracen-9-yl)benzonitrile
CID 167336171
9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole
CID 167336378
9-[4-[10-(4-carbazol-9-ylphenyl)-2-[4-(10-phenylanthracen-9-yl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 58963473
9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336267
9-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]carbazole
CID 118595106
9-[4-[3-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]phenyl]carbazole;9-[4-[3-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]-5-phenylphenyl]phenyl]carbazole
CID 159046230
[3-isocyano-5-[4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-triphenylsilane
CID 153318570
9-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]carbazole;9-[3-carbazol-9-yl-5-(3,5-diphenylphenyl)phenyl]carbazole
CID 165005814
3-[10-(4-methylphenyl)anthracen-9-yl]-9-(4-phenylphenyl)carbazole
CID 143844267

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole?
The IUPAC name of 9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole (CID 167336176) is 9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole?
The canonical SMILES for 9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole is [C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.
What is the InChIKey of 9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole?
The InChIKey is MDEUQWBMULBRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2/c1-46-34-28-32(30-23-25-35(26-24-30)47-42-21-11-9-15-36(42)37-16-10-12-22-43(37)47)27-33(29-34)45-40-19-7-5-17-38(40)44(31-13-3-2-4-14-31)39-18-6-8-20-41(39)45/h2-29H.
What are the key properties of 9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole?
9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole has a molecular weight of 596.73 g/mol, XLogP of 12.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole is sourced from PubChem (CID 167336176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).