7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine

C42H25N3 — CID 155601796

IUPAC7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c4ccccc4nc4c3ccc3ccccc34)cc2)cc1
InChIInChI=1S/C42H25N3/c1-43-31-20-14-27(15-21-31)30-19-25-40-37(26-30)34-10-5-7-13-39(34)45(40)32-22-16-29(17-23-32)41-35-11-4-6-12-38(35)44-42-33-9-3-2-8-28(33)18-24-36(41)42/h2-26H
InChIKeyQQNHYVPLXZKKNE-UHFFFAOYSA-N
MW571.68 g/mol
LogP11.52
Rot. Bonds3

About 7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine

7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine (PubChem CID 155601796) has the molecular formula C42H25N3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine.

Molecular Properties

Compound Name7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine
PubChem CID155601796
Molecular FormulaC42H25N3
Molecular Weight571.68 g/mol
Exact Mass571.20
IUPAC Name7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c4ccccc4nc4c3ccc3ccccc34)cc2)cc1
InChIInChI=1S/C42H25N3/c1-43-31-20-14-27(15-21-31)30-19-25-40-37(26-30)34-10-5-7-13-39(34)45(40)32-22-16-29(17-23-32)41-35-11-4-6-12-38(35)44-42-33-9-3-2-8-28(33)18-24-36(41)42/h2-26H
InChIKeyQQNHYVPLXZKKNE-UHFFFAOYSA-N
XLogP11.52
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-[4-(9-phenylcarbazol-3-yl)phenyl]benzo[b][1,10]phenanthroline
CID 134559213
2-[9-(4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123269326
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 140708240
9-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]carbazole;9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3-(10-phenylanthracen-9-yl)carbazole
CID 160550908
3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole
CID 123558638
6-(6-isocyano-9-phenylcarbazol-3-yl)quinolino[3,2-c]quinoline
CID 153412601
3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 123503758
3-(4-benzo[a]anthracen-7-ylphenyl)-9-phenylcarbazole
CID 121309011
4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile
CID 146617362
3-(4-phenanthren-3-ylphenyl)-9-phenylcarbazole
CID 88569888
7-[4-[3-(3-isocyano-9H-fluoren-9-yl)phenyl]phenyl]benzo[c]acridine
CID 155601786
6-[4-(7-isocyano-9-phenylcarbazol-3-yl)phenyl]chromeno[4,3-b]indole
CID 140963548

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine?
The IUPAC name of 7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine (CID 155601796) is 7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine.
What is the SMILES notation for 7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine?
The canonical SMILES for 7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c4ccccc4nc4c3ccc3ccccc34)cc2)cc1.
What is the InChIKey of 7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine?
The InChIKey is QQNHYVPLXZKKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3/c1-43-31-20-14-27(15-21-31)30-19-25-40-37(26-30)34-10-5-7-13-39(34)45(40)32-22-16-29(17-23-32)41-35-11-4-6-12-38(35)44-42-33-9-3-2-8-28(33)18-24-36(41)42/h2-26H.
What are the key properties of 7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine?
7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine has a molecular weight of 571.68 g/mol, XLogP of 11.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine is sourced from PubChem (CID 155601796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).