3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene

C32H18Br2 — CID 71071926

IUPAC3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene
SMILESBrc1ccc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2c1)-c1cccc2c(Br)ccc-3c12
InChIInChI=1S/C32H18Br2/c33-21-14-15-22-26(18-21)29(20-10-5-2-6-11-20)31-24-13-7-12-23-27(34)17-16-25(30(23)24)32(31)28(22)19-8-3-1-4-9-19/h1-18H
InChIKeyGBGXWKHSZHSRKK-UHFFFAOYSA-N
MW562.30 g/mol
LogP10.50
Rot. Bonds2

About 3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene

3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene (PubChem CID 71071926) has the molecular formula C32H18Br2 and a molecular weight of 562.30 g/mol. Its IUPAC name is 3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene.

Molecular Properties

Compound Name3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene
PubChem CID71071926
Molecular FormulaC32H18Br2
Molecular Weight562.30 g/mol
Exact Mass559.98
IUPAC Name3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene
SMILESBrc1ccc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2c1)-c1cccc2c(Br)ccc-3c12
InChIInChI=1S/C32H18Br2/c33-21-14-15-22-26(18-21)29(20-10-5-2-6-11-20)31-24-13-7-12-23-27(34)17-16-25(30(23)24)32(31)28(22)19-8-3-1-4-9-19/h1-18H
InChIKeyGBGXWKHSZHSRKK-UHFFFAOYSA-N
XLogP10.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.30
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-bromo-9,10-diphenylanthracene
CID 22247163
3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene
CID 67349188
23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene
CID 89417310
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
7,12-diphenyl-3-(10-phenylanthracen-9-yl)benzo[k]fluoranthene
CID 58988922
2-bromo-1,5-diphenylnaphthalene
CID 151219603
3-(7,10-diphenylfluoranthen-3-yl)-7,9,10,12-tetraphenylbenzo[k]fluoranthene
CID 58988912
3-[9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]-9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthene
CID 58988857
3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157324586
3-bromofluoranthene;8-bromofluoranthene
CID 174507222
21,28-diphenyldecacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene
CID 20769969
3,6,10,17,20,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18(23),19,21,24,26(30),27-pentadecaene
CID 140722752

Frequently Asked Questions

What is the IUPAC name of 3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene?
The IUPAC name of 3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene (CID 71071926) is 3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene.
What is the SMILES notation for 3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene?
The canonical SMILES for 3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene is Brc1ccc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2c1)-c1cccc2c(Br)ccc-3c12.
What is the InChIKey of 3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene?
The InChIKey is GBGXWKHSZHSRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18Br2/c33-21-14-15-22-26(18-21)29(20-10-5-2-6-11-20)31-24-13-7-12-23-27(34)17-16-25(30(23)24)32(31)28(22)19-8-3-1-4-9-19/h1-18H.
What are the key properties of 3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene?
3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene has a molecular weight of 562.30 g/mol, XLogP of 10.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene is sourced from PubChem (CID 71071926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).