6-(5-bromo-2-nitrophenyl)-12-phenylchrysene

C30H18BrNO2 — CID 87414662

IUPAC6-(5-bromo-2-nitrophenyl)-12-phenylchrysene
SMILESO=[N+]([O-])c1ccc(Br)cc1-c1cc2c3ccccc3c(-c3ccccc3)cc2c2ccccc12
InChIInChI=1S/C30H18BrNO2/c31-20-14-15-30(32(33)34)29(16-20)28-18-27-22-11-5-4-10-21(22)25(19-8-2-1-3-9-19)17-26(27)23-12-6-7-13-24(23)28/h1-18H
InChIKeyMAFAKZYCOUBZKU-UHFFFAOYSA-N
MW504.38 g/mol
LogP9.15
Rot. Bonds3

About 6-(5-bromo-2-nitrophenyl)-12-phenylchrysene

6-(5-bromo-2-nitrophenyl)-12-phenylchrysene (PubChem CID 87414662) has the molecular formula C30H18BrNO2 and a molecular weight of 504.38 g/mol. Its IUPAC name is 6-(5-bromo-2-nitrophenyl)-12-phenylchrysene.

Molecular Properties

Compound Name6-(5-bromo-2-nitrophenyl)-12-phenylchrysene
PubChem CID87414662
Molecular FormulaC30H18BrNO2
Molecular Weight504.38 g/mol
Exact Mass503.05
IUPAC Name6-(5-bromo-2-nitrophenyl)-12-phenylchrysene
SMILESO=[N+]([O-])c1ccc(Br)cc1-c1cc2c3ccccc3c(-c3ccccc3)cc2c2ccccc12
InChIInChI=1S/C30H18BrNO2/c31-20-14-15-30(32(33)34)29(16-20)28-18-27-22-11-5-4-10-21(22)25(19-8-2-1-3-9-19)17-26(27)23-12-6-7-13-24(23)28/h1-18H
InChIKeyMAFAKZYCOUBZKU-UHFFFAOYSA-N
XLogP9.15
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-nitrophenyl)-12-phenylchrysene?
The IUPAC name of 6-(5-bromo-2-nitrophenyl)-12-phenylchrysene (CID 87414662) is 6-(5-bromo-2-nitrophenyl)-12-phenylchrysene.
What is the SMILES notation for 6-(5-bromo-2-nitrophenyl)-12-phenylchrysene?
The canonical SMILES for 6-(5-bromo-2-nitrophenyl)-12-phenylchrysene is O=[N+]([O-])c1ccc(Br)cc1-c1cc2c3ccccc3c(-c3ccccc3)cc2c2ccccc12.
What is the InChIKey of 6-(5-bromo-2-nitrophenyl)-12-phenylchrysene?
The InChIKey is MAFAKZYCOUBZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BrNO2/c31-20-14-15-30(32(33)34)29(16-20)28-18-27-22-11-5-4-10-21(22)25(19-8-2-1-3-9-19)17-26(27)23-12-6-7-13-24(23)28/h1-18H.
What are the key properties of 6-(5-bromo-2-nitrophenyl)-12-phenylchrysene?
6-(5-bromo-2-nitrophenyl)-12-phenylchrysene has a molecular weight of 504.38 g/mol, XLogP of 9.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-nitrophenyl)-12-phenylchrysene is sourced from PubChem (CID 87414662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).