2-bromo-6,9,13-trimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene

C37H27Br — CID 118312628

IUPAC2-bromo-6,9,13-trimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene
SMILESCc1ccc2cc(C)c3c(-c4ccccc4)c4c(c(C)cc5ccc(Br)cc54)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C37H27Br/c1-22-14-15-27-19-23(2)32-35(26-12-8-5-9-13-26)37-31-21-29(38)17-16-28(31)20-24(3)33(37)34(36(32)30(27)18-22)25-10-6-4-7-11-25/h4-21H,1-3H3
InChIKeyYFGJGAXSNMCHPC-UHFFFAOYSA-N
MW551.53 g/mol
LogP11.32
Rot. Bonds2

About 2-bromo-6,9,13-trimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene

2-bromo-6,9,13-trimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene (PubChem CID 118312628) has the molecular formula C37H27Br and a molecular weight of 551.53 g/mol. Its IUPAC name is 2-bromo-6,9,13-trimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene.

Molecular Properties

Compound Name2-bromo-6,9,13-trimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene
PubChem CID118312628
Molecular FormulaC37H27Br
Molecular Weight551.53 g/mol
Exact Mass550.13
IUPAC Name2-bromo-6,9,13-trimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene
SMILESCc1ccc2cc(C)c3c(-c4ccccc4)c4c(c(C)cc5ccc(Br)cc54)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C37H27Br/c1-22-14-15-27-19-23(2)32-35(26-12-8-5-9-13-26)37-31-21-29(38)17-16-28(31)20-24(3)33(37)34(36(32)30(27)18-22)25-10-6-4-7-11-25/h4-21H,1-3H3
InChIKeyYFGJGAXSNMCHPC-UHFFFAOYSA-N
XLogP11.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 511.32
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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Related Compounds

2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene
CID 118312552
6-bromo-2-methylphenanthrene
CID 15159136
7-bromo-4-methyl-1,2-diphenylnaphthalene
CID 166066890
1,3,7-trimethyl-2-(4-methylphenyl)naphthalene
CID 15440757
2-bromo-9,10-diphenylanthracene
CID 22247163
3,5-dimethyl-9-phenylphenanthrene
CID 132535300
2,7-dimethyl-1,4-diphenylnaphthalene
CID 46919192
7-bromo-3-methyl-1,2-diphenylbenzo[e]indole
CID 142312592
CID 89363950
CID 89363950
2,9-dimethyl-10-phenylanthracene
CID 58435289
3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole
CID 87510706
2,8-dimethyl-1-phenylpyrene
CID 175605682

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6,9,13-trimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene?
The IUPAC name of 2-bromo-6,9,13-trimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene (CID 118312628) is 2-bromo-6,9,13-trimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene.
What is the SMILES notation for 2-bromo-6,9,13-trimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene?
The canonical SMILES for 2-bromo-6,9,13-trimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene is Cc1ccc2cc(C)c3c(-c4ccccc4)c4c(c(C)cc5ccc(Br)cc54)c(-c4ccccc4)c3c2c1.
What is the InChIKey of 2-bromo-6,9,13-trimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene?
The InChIKey is YFGJGAXSNMCHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27Br/c1-22-14-15-27-19-23(2)32-35(26-12-8-5-9-13-26)37-31-21-29(38)17-16-28(31)20-24(3)33(37)34(36(32)30(27)18-22)25-10-6-4-7-11-25/h4-21H,1-3H3.
What are the key properties of 2-bromo-6,9,13-trimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene?
2-bromo-6,9,13-trimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene has a molecular weight of 551.53 g/mol, XLogP of 11.32, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6,9,13-trimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene is sourced from PubChem (CID 118312628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).