3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole

C50H30N4 — CID 123558638

IUPAC3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4nc5ccccc5n4-c4ccccc4)c4ccccc34)ccc1n2-c1ccc2ccccc2c1
InChIInChI=1S/C50H30N4/c1-51-35-25-28-46-43(31-35)42-30-34(24-27-45(42)53(46)37-26-23-32-13-5-6-14-33(32)29-37)48-38-17-7-9-19-40(38)49(41-20-10-8-18-39(41)48)50-52-44-21-11-12-22-47(44)54(50)36-15-3-2-4-16-36/h2-31H
InChIKeyDUXQILGLRYEWOA-UHFFFAOYSA-N
MW686.82 g/mol
LogP13.47
Rot. Bonds4

About 3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole

3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole (PubChem CID 123558638) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole.

Molecular Properties

Compound Name3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole
PubChem CID123558638
Molecular FormulaC50H30N4
Molecular Weight686.82 g/mol
Exact Mass686.25
IUPAC Name3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4nc5ccccc5n4-c4ccccc4)c4ccccc34)ccc1n2-c1ccc2ccccc2c1
InChIInChI=1S/C50H30N4/c1-51-35-25-28-46-43(31-35)42-30-34(24-27-45(42)53(46)37-26-23-32-13-5-6-14-33(32)29-37)48-38-17-7-9-19-40(38)49(41-20-10-8-18-39(41)48)50-52-44-21-11-12-22-47(44)54(50)36-15-3-2-4-16-36/h2-31H
InChIKeyDUXQILGLRYEWOA-UHFFFAOYSA-N
XLogP13.47
TPSA27.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[10-(3-carbazol-9-ylphenyl)-2-[10-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]anthracen-9-yl]anthracen-9-yl]phenyl]carbazole
CID 58963335
2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]-1-phenylbenzimidazole;2-[7-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenanthren-2-yl]-1-phenylbenzimidazole
CID 158004452
2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;methane
CID 159933758
2-[6-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl]-1-phenylbenzimidazole
CID 58963543
2-[3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]phenyl]-1-phenylbenzimidazole
CID 166509976
2-[4-[9,10-dinaphthalen-2-yl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 20771534
1-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-(4-phenylphenyl)benzimidazole
CID 59010634
2-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-1-naphthalen-2-ylbenzimidazole
CID 170236214
2-[4-[10-[6-[10-(4-methylphenyl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 58894895
7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine
CID 155601796
3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole
CID 123531469
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 140708240

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole?
The IUPAC name of 3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole (CID 123558638) is 3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole.
What is the SMILES notation for 3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole?
The canonical SMILES for 3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4nc5ccccc5n4-c4ccccc4)c4ccccc34)ccc1n2-c1ccc2ccccc2c1.
What is the InChIKey of 3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole?
The InChIKey is DUXQILGLRYEWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c1-51-35-25-28-46-43(31-35)42-30-34(24-27-45(42)53(46)37-26-23-32-13-5-6-14-33(32)29-37)48-38-17-7-9-19-40(38)49(41-20-10-8-18-39(41)48)50-52-44-21-11-12-22-47(44)54(50)36-15-3-2-4-16-36/h2-31H.
What are the key properties of 3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole?
3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole has a molecular weight of 686.82 g/mol, XLogP of 13.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole is sourced from PubChem (CID 123558638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).