3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene

C71H54Br2 — CID 89280568

IUPAC3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccc(C5c6cc(Br)ccc6-c6ccc(Br)cc65)cc4c3-c3ccccc3)c2)cc1
InChIInChI=1S/C71H54Br2/c1-70(2,3)50-25-20-42(21-26-50)47-36-48(43-22-27-51(28-23-43)71(4,5)6)38-49(37-47)54-34-35-60-67-57(54)18-13-19-59(67)68-66(45-16-11-8-12-17-45)61-39-46(24-31-58(61)65(69(60)68)44-14-9-7-10-15-44)64-62-40-52(72)29-32-55(62)56-33-30-53(73)41-63(56)64/h7-41,64H,1-6H3
InChIKeyVUIIHBCYCUHBOS-UHFFFAOYSA-N
MW1067.02 g/mol
LogP21.26
Rot. Bonds6

About 3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene

3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene (PubChem CID 89280568) has the molecular formula C71H54Br2 and a molecular weight of 1067.02 g/mol. Its IUPAC name is 3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene.

Molecular Properties

Compound Name3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene
PubChem CID89280568
Molecular FormulaC71H54Br2
Molecular Weight1067.02 g/mol
Exact Mass1064.26
IUPAC Name3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccc(C5c6cc(Br)ccc6-c6ccc(Br)cc65)cc4c3-c3ccccc3)c2)cc1
InChIInChI=1S/C71H54Br2/c1-70(2,3)50-25-20-42(21-26-50)47-36-48(43-22-27-51(28-23-43)71(4,5)6)38-49(37-47)54-34-35-60-67-57(54)18-13-19-59(67)68-66(45-16-11-8-12-17-45)61-39-46(24-31-58(61)65(69(60)68)44-14-9-7-10-15-44)64-62-40-52(72)29-32-55(62)56-33-30-53(73)41-63(56)64/h7-41,64H,1-6H3
InChIKeyVUIIHBCYCUHBOS-UHFFFAOYSA-N
XLogP21.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.02
LogP ≤ 521.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9-methylfluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 89280570
3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene
CID 67349188
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700
9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-bis(3,5-dimethylphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene;9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-bis(3,5-dimethylphenyl)-4-naphthalen-2-ylbenzo[k]fluoranthene;9-(2,7-dibromo-9-methylfluoren-9-yl)-7,12-bis(3,5-dimethylphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene
CID 158119939
3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene
CID 71071926
9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene
CID 58390207
N,N-bis(4-tert-butylphenyl)-4-(3,14-diphenyl-19-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaenyl)aniline
CID 145350869
3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene
CID 142739231
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene
CID 142739228
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-(9,9-dimethyl-7-phenylfluoren-2-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58988802

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene?
The IUPAC name of 3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene (CID 89280568) is 3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene.
What is the SMILES notation for 3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene?
The canonical SMILES for 3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccc(C5c6cc(Br)ccc6-c6ccc(Br)cc65)cc4c3-c3ccccc3)c2)cc1.
What is the InChIKey of 3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene?
The InChIKey is VUIIHBCYCUHBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H54Br2/c1-70(2,3)50-25-20-42(21-26-50)47-36-48(43-22-27-51(28-23-43)71(4,5)6)38-49(37-47)54-34-35-60-67-57(54)18-13-19-59(67)68-66(45-16-11-8-12-17-45)61-39-46(24-31-58(61)65(69(60)68)44-14-9-7-10-15-44)64-62-40-52(72)29-32-55(62)56-33-30-53(73)41-63(56)64/h7-41,64H,1-6H3.
What are the key properties of 3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene?
3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene has a molecular weight of 1067.02 g/mol, XLogP of 21.26, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene is sourced from PubChem (CID 89280568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).