2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene

C36H24Br2 — CID 118312552

IUPAC2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene
SMILESCc1cc2ccc(Br)cc2c2c(-c3ccccc3)c3c(C)cc4ccc(Br)cc4c3c(-c3ccccc3)c12
InChIInChI=1S/C36H24Br2/c1-21-17-25-13-15-27(37)19-29(25)35-31(21)33(23-9-5-3-6-10-23)36-30-20-28(38)16-14-26(30)18-22(2)32(36)34(35)24-11-7-4-8-12-24/h3-20H,1-2H3
InChIKeyNJZARCHTEIHRPO-UHFFFAOYSA-N
MW616.40 g/mol
LogP11.78
Rot. Bonds2

About 2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene

2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene (PubChem CID 118312552) has the molecular formula C36H24Br2 and a molecular weight of 616.40 g/mol. Its IUPAC name is 2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene.

Molecular Properties

Compound Name2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene
PubChem CID118312552
Molecular FormulaC36H24Br2
Molecular Weight616.40 g/mol
Exact Mass614.02
IUPAC Name2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene
SMILESCc1cc2ccc(Br)cc2c2c(-c3ccccc3)c3c(C)cc4ccc(Br)cc4c3c(-c3ccccc3)c12
InChIInChI=1S/C36H24Br2/c1-21-17-25-13-15-27(37)19-29(25)35-31(21)33(23-9-5-3-6-10-23)36-30-20-28(38)16-14-26(30)18-22(2)32(36)34(35)24-11-7-4-8-12-24/h3-20H,1-2H3
InChIKeyNJZARCHTEIHRPO-UHFFFAOYSA-N
XLogP11.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.40
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene?
The IUPAC name of 2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene (CID 118312552) is 2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene.
What is the SMILES notation for 2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene?
The canonical SMILES for 2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene is Cc1cc2ccc(Br)cc2c2c(-c3ccccc3)c3c(C)cc4ccc(Br)cc4c3c(-c3ccccc3)c12.
What is the InChIKey of 2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene?
The InChIKey is NJZARCHTEIHRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Br2/c1-21-17-25-13-15-27(37)19-29(25)35-31(21)33(23-9-5-3-6-10-23)36-30-20-28(38)16-14-26(30)18-22(2)32(36)34(35)24-11-7-4-8-12-24/h3-20H,1-2H3.
What are the key properties of 2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene?
2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene has a molecular weight of 616.40 g/mol, XLogP of 11.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene is sourced from PubChem (CID 118312552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).