6,12-bis(5-bromo-2-nitrophenyl)chrysene

C30H16Br2N2O4 — CID 87414674

IUPAC6,12-bis(5-bromo-2-nitrophenyl)chrysene
SMILESO=[N+]([O-])c1ccc(Br)cc1-c1cc2c3ccccc3c(-c3cc(Br)ccc3[N+](=O)[O-])cc2c2ccccc12
InChIInChI=1S/C30H16Br2N2O4/c31-17-9-11-29(33(35)36)27(13-17)25-16-24-20-6-2-4-8-22(20)26(15-23(24)19-5-1-3-7-21(19)25)28-14-18(32)10-12-30(28)34(37)38/h1-16H
InChIKeyJBROSDGFXCKSOR-UHFFFAOYSA-N
MW628.28 g/mol
LogP9.82
Rot. Bonds4

About 6,12-bis(5-bromo-2-nitrophenyl)chrysene

6,12-bis(5-bromo-2-nitrophenyl)chrysene (PubChem CID 87414674) has the molecular formula C30H16Br2N2O4 and a molecular weight of 628.28 g/mol. Its IUPAC name is 6,12-bis(5-bromo-2-nitrophenyl)chrysene.

Molecular Properties

Compound Name6,12-bis(5-bromo-2-nitrophenyl)chrysene
PubChem CID87414674
Molecular FormulaC30H16Br2N2O4
Molecular Weight628.28 g/mol
Exact Mass625.95
IUPAC Name6,12-bis(5-bromo-2-nitrophenyl)chrysene
SMILESO=[N+]([O-])c1ccc(Br)cc1-c1cc2c3ccccc3c(-c3cc(Br)ccc3[N+](=O)[O-])cc2c2ccccc12
InChIInChI=1S/C30H16Br2N2O4/c31-17-9-11-29(33(35)36)27(13-17)25-16-24-20-6-2-4-8-22(20)26(15-23(24)19-5-1-3-7-21(19)25)28-14-18(32)10-12-30(28)34(37)38/h1-16H
InChIKeyJBROSDGFXCKSOR-UHFFFAOYSA-N
XLogP9.82
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.28
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

6-(5-bromo-2-nitrophenyl)-12-phenylchrysene
CID 87414662
21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 138728383
4-bromo-1-nitro-2-(4-phenylphenyl)benzene
CID 144601418
4-(5-bromo-2-nitrophenyl)dibenzothiophene
CID 67700465
4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole
CID 178110346
1-bromo-8-(5-bromo-2-nitrophenyl)naphthalene
CID 170668159
4-(5-bromo-2-nitrophenyl)-9-(2-phenylphenyl)carbazole
CID 178110484
2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene
CID 130288813
3-bromo-1-nitronaphthalene
CID 826291
3-naphthalen-1-yl-4-nitrophenol
CID 57178069
7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene
CID 142323826
3-bromo-5-chloro-9H-fluorene;4-bromo-2-(2-chlorophenyl)-1-nitrobenzene
CID 157150544

Frequently Asked Questions

What is the IUPAC name of 6,12-bis(5-bromo-2-nitrophenyl)chrysene?
The IUPAC name of 6,12-bis(5-bromo-2-nitrophenyl)chrysene (CID 87414674) is 6,12-bis(5-bromo-2-nitrophenyl)chrysene.
What is the SMILES notation for 6,12-bis(5-bromo-2-nitrophenyl)chrysene?
The canonical SMILES for 6,12-bis(5-bromo-2-nitrophenyl)chrysene is O=[N+]([O-])c1ccc(Br)cc1-c1cc2c3ccccc3c(-c3cc(Br)ccc3[N+](=O)[O-])cc2c2ccccc12.
What is the InChIKey of 6,12-bis(5-bromo-2-nitrophenyl)chrysene?
The InChIKey is JBROSDGFXCKSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16Br2N2O4/c31-17-9-11-29(33(35)36)27(13-17)25-16-24-20-6-2-4-8-22(20)26(15-23(24)19-5-1-3-7-21(19)25)28-14-18(32)10-12-30(28)34(37)38/h1-16H.
What are the key properties of 6,12-bis(5-bromo-2-nitrophenyl)chrysene?
6,12-bis(5-bromo-2-nitrophenyl)chrysene has a molecular weight of 628.28 g/mol, XLogP of 9.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-bis(5-bromo-2-nitrophenyl)chrysene is sourced from PubChem (CID 87414674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).