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

C46H27N3 — CID 167336428

IUPAC9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
SMILES[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2[N+]#[C-])cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C46H27N3/c1-47-33-27-31(35-25-24-34(29-42(35)48-2)49-43-22-12-10-16-36(43)37-17-11-13-23-44(37)49)26-32(28-33)46-40-20-8-6-18-38(40)45(30-14-4-3-5-15-30)39-19-7-9-21-41(39)46/h3-29H
InChIKeyKTAGLUHEUHIHQQ-UHFFFAOYSA-N
MW621.74 g/mol
LogP13.19
Rot. Bonds4

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

9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole (PubChem CID 167336428) has the molecular formula C46H27N3 and a molecular weight of 621.74 g/mol. Its IUPAC name is 9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
PubChem CID167336428
Molecular FormulaC46H27N3
Molecular Weight621.74 g/mol
Exact Mass621.22
IUPAC Name9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
SMILES[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2[N+]#[C-])cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C46H27N3/c1-47-33-27-31(35-25-24-34(29-42(35)48-2)49-43-22-12-10-16-36(43)37-17-11-13-23-44(37)49)26-32(28-33)46-40-20-8-6-18-38(40)45(30-14-4-3-5-15-30)39-19-7-9-21-41(39)46/h3-29H
InChIKeyKTAGLUHEUHIHQQ-UHFFFAOYSA-N
XLogP13.19
TPSA13.65 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 513.19
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-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole
CID 167336378
9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336176
9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336267
9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole
CID 167336195
9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336695
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
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 140871931
3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile
CID 167336190
9-[3,5-di(carbazol-9-yl)-2-(3,5-diisocyanophenyl)phenyl]carbazole
CID 140793848
9-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]carbazole;9-[3-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 161402260
3-carbazol-9-yl-9-[4-(2,6-diisocyanophenyl)-2,6-diphenylphenyl]carbazole
CID 140903077

Frequently Asked Questions

What is the IUPAC name of 9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole?
The IUPAC name of 9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole (CID 167336428) is 9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole.
What is the SMILES notation for 9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole?
The canonical SMILES for 9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole is [C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2[N+]#[C-])cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.
What is the InChIKey of 9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole?
The InChIKey is KTAGLUHEUHIHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3/c1-47-33-27-31(35-25-24-34(29-42(35)48-2)49-43-22-12-10-16-36(43)37-17-11-13-23-44(37)49)26-32(28-33)46-40-20-8-6-18-38(40)45(30-14-4-3-5-15-30)39-19-7-9-21-41(39)46/h3-29H.
What are the key properties of 9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole?
9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole has a molecular weight of 621.74 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole is sourced from PubChem (CID 167336428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).