9-(2-nitrocyclohexa-1,5-dien-1-yl)-11-phenylbenzo[a]carbazole

C28H20N2O2 — CID 130452511

IUPAC9-(2-nitrocyclohexa-1,5-dien-1-yl)-11-phenylbenzo[a]carbazole
SMILESO=[N+]([O-])C1=C(c2ccc3c4ccc5ccccc5c4n(-c4ccccc4)c3c2)C=CCC1
InChIInChI=1S/C28H20N2O2/c31-30(32)26-13-7-6-11-22(26)20-15-16-24-25-17-14-19-8-4-5-12-23(19)28(25)29(27(24)18-20)21-9-2-1-3-10-21/h1-6,8-12,14-18H,7,13H2
InChIKeyNJCCJUJNCAVYOB-UHFFFAOYSA-N
MW416.48 g/mol
LogP7.27
Rot. Bonds3

About 9-(2-nitrocyclohexa-1,5-dien-1-yl)-11-phenylbenzo[a]carbazole

9-(2-nitrocyclohexa-1,5-dien-1-yl)-11-phenylbenzo[a]carbazole (PubChem CID 130452511) has the molecular formula C28H20N2O2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 9-(2-nitrocyclohexa-1,5-dien-1-yl)-11-phenylbenzo[a]carbazole.

Molecular Properties

Compound Name9-(2-nitrocyclohexa-1,5-dien-1-yl)-11-phenylbenzo[a]carbazole
PubChem CID130452511
Molecular FormulaC28H20N2O2
Molecular Weight416.48 g/mol
Exact Mass416.15
IUPAC Name9-(2-nitrocyclohexa-1,5-dien-1-yl)-11-phenylbenzo[a]carbazole
SMILESO=[N+]([O-])C1=C(c2ccc3c4ccc5ccccc5c4n(-c4ccccc4)c3c2)C=CCC1
InChIInChI=1S/C28H20N2O2/c31-30(32)26-13-7-6-11-22(26)20-15-16-24-25-17-14-19-8-4-5-12-23(19)28(25)29(27(24)18-20)21-9-2-1-3-10-21/h1-6,8-12,14-18H,7,13H2
InChIKeyNJCCJUJNCAVYOB-UHFFFAOYSA-N
XLogP7.27
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

11-phenyl-8-(11-phenylbenzo[a]carbazol-8-yl)naphtho[2,1-a]carbazole
CID 130233283
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-2-amine
CID 168781863
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
CID 168781839
8-(9-dibenzofuran-3-yl-7-phenylcarbazol-3-yl)-11-phenylbenzo[a]carbazole
CID 167243823
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 168781922
4-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 168782134
3,24-bis(4-phenylphenyl)-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 146253558
11-phenyl-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole;5-phenyl-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole;7-phenyl-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 159128944
11-phenyl-9-propan-2-ylbenzo[a]carbazole
CID 134509893
12-[4-(11-phenylbenzo[a]carbazol-8-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 131999005
N-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline
CID 168781993
8-(9-dibenzothiophen-4-yl-7-phenylcarbazol-3-yl)-11-phenylbenzo[a]carbazole
CID 167243897

Frequently Asked Questions

What is the IUPAC name of 9-(2-nitrocyclohexa-1,5-dien-1-yl)-11-phenylbenzo[a]carbazole?
The IUPAC name of 9-(2-nitrocyclohexa-1,5-dien-1-yl)-11-phenylbenzo[a]carbazole (CID 130452511) is 9-(2-nitrocyclohexa-1,5-dien-1-yl)-11-phenylbenzo[a]carbazole.
What is the SMILES notation for 9-(2-nitrocyclohexa-1,5-dien-1-yl)-11-phenylbenzo[a]carbazole?
The canonical SMILES for 9-(2-nitrocyclohexa-1,5-dien-1-yl)-11-phenylbenzo[a]carbazole is O=[N+]([O-])C1=C(c2ccc3c4ccc5ccccc5c4n(-c4ccccc4)c3c2)C=CCC1.
What is the InChIKey of 9-(2-nitrocyclohexa-1,5-dien-1-yl)-11-phenylbenzo[a]carbazole?
The InChIKey is NJCCJUJNCAVYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O2/c31-30(32)26-13-7-6-11-22(26)20-15-16-24-25-17-14-19-8-4-5-12-23(19)28(25)29(27(24)18-20)21-9-2-1-3-10-21/h1-6,8-12,14-18H,7,13H2.
What are the key properties of 9-(2-nitrocyclohexa-1,5-dien-1-yl)-11-phenylbenzo[a]carbazole?
9-(2-nitrocyclohexa-1,5-dien-1-yl)-11-phenylbenzo[a]carbazole has a molecular weight of 416.48 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-nitrocyclohexa-1,5-dien-1-yl)-11-phenylbenzo[a]carbazole is sourced from PubChem (CID 130452511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).