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

C51H32N2 — CID 167336378

IUPAC9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C51H32N2/c1-52-47-33-39(53-48-21-11-9-15-41(48)42-16-10-12-22-49(42)53)31-32-40(47)36-27-23-34(24-28-36)35-25-29-38(30-26-35)51-45-19-7-5-17-43(45)50(37-13-3-2-4-14-37)44-18-6-8-20-46(44)51/h2-33H
InChIKeyPOJMADJNALDLBY-UHFFFAOYSA-N
MW672.83 g/mol
LogP14.31
Rot. Bonds5

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

9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole (PubChem CID 167336378) has the molecular formula C51H32N2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole
PubChem CID167336378
Molecular FormulaC51H32N2
Molecular Weight672.83 g/mol
Exact Mass672.26
IUPAC Name9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C51H32N2/c1-52-47-33-39(53-48-21-11-9-15-41(48)42-16-10-12-22-49(42)53)31-32-40(47)36-27-23-34(24-28-36)35-25-29-38(30-26-35)51-45-19-7-5-17-43(45)50(37-13-3-2-4-14-37)44-18-6-8-20-46(44)51/h2-33H
InChIKeyPOJMADJNALDLBY-UHFFFAOYSA-N
XLogP14.31
TPSA9.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 514.31
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
9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336695
9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole
CID 167336195
9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336176
3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile
CID 167336190
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]phenyl]phenyl]carbazole
CID 140779361
9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole;9-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole;9-[3-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 159418617
3-carbazol-9-yl-9-[4-(2,6-diisocyanophenyl)-2,6-diphenylphenyl]carbazole
CID 140903077
9-[4-[10-(4-carbazol-9-ylphenyl)-2-[4-(10-phenylanthracen-9-yl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 58963473
2-(4-carbazol-9-ylphenyl)-4-isocyano-6-(10-phenylanthracen-9-yl)benzonitrile
CID 167336171
9-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]carbazole;9-[3-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 161402260
9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336646

Frequently Asked Questions

What is the IUPAC name of 9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole?
The IUPAC name of 9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole (CID 167336378) is 9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole.
What is the SMILES notation for 9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole?
The canonical SMILES for 9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole is [C-]#[N+]c1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)cc1.
What is the InChIKey of 9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole?
The InChIKey is POJMADJNALDLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2/c1-52-47-33-39(53-48-21-11-9-15-41(48)42-16-10-12-22-49(42)53)31-32-40(47)36-27-23-34(24-28-36)35-25-29-38(30-26-35)51-45-19-7-5-17-43(45)50(37-13-3-2-4-14-37)44-18-6-8-20-46(44)51/h2-33H.
What are the key properties of 9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole?
9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole has a molecular weight of 672.83 g/mol, XLogP of 14.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole is sourced from PubChem (CID 167336378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).