3-(9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene

C64H38 — CID 58988796

IUPAC3-(9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene
SMILESc1ccc(-c2cc3cc4c(cc3cc2-c2ccccc2)-c2ccc(-c3ccc5c6c(cccc36)-c3cc6cc(-c7ccccc7)c(-c7ccccc7)cc6cc3-5)c3cccc-4c23)cc1
InChIInChI=1S/C64H38/c1-5-15-39(16-6-1)55-31-43-35-59-51-25-13-23-49-47(27-29-53(63(49)51)61(59)37-45(43)33-57(55)41-19-9-3-10-20-41)48-28-30-54-62-38-46-34-58(42-21-11-4-12-22-42)56(40-17-7-2-8-18-40)32-44(46)36-60(62)52-26-14-24-50(48)64(52)54/h1-38H
InChIKeyMNXVWBKGAAKNIY-UHFFFAOYSA-N
MW807.01 g/mol
LogP17.93
Rot. Bonds5

About 3-(9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene

3-(9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene (PubChem CID 58988796) has the molecular formula C64H38 and a molecular weight of 807.01 g/mol. Its IUPAC name is 3-(9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene.

Molecular Properties

Compound Name3-(9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene
PubChem CID58988796
Molecular FormulaC64H38
Molecular Weight807.01 g/mol
Exact Mass806.30
IUPAC Name3-(9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene
SMILESc1ccc(-c2cc3cc4c(cc3cc2-c2ccccc2)-c2ccc(-c3ccc5c6c(cccc36)-c3cc6cc(-c7ccccc7)c(-c7ccccc7)cc6cc3-5)c3cccc-4c23)cc1
InChIInChI=1S/C64H38/c1-5-15-39(16-6-1)55-31-43-35-59-51-25-13-23-49-47(27-29-53(63(49)51)61(59)37-45(43)33-57(55)41-19-9-3-10-20-41)48-28-30-54-62-38-46-34-58(42-21-11-4-12-22-42)56(40-17-7-2-8-18-40)32-44(46)36-60(62)52-26-14-24-50(48)64(52)54/h1-38H
InChIKeyMNXVWBKGAAKNIY-UHFFFAOYSA-N
XLogP17.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.01
LogP ≤ 517.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-naphthalen-1-yl-3-phenylanthracene
CID 123533450
7,16,23-triphenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene
CID 123235344
5-phenyl-1-(3-phenylnaphthalen-2-yl)pyrene
CID 91537355
[4-(4-benzo[k]fluoranthen-3-ylnaphthalen-1-yl)phenyl]-diphenylphosphane
CID 144896450
3-(7-benzo[k]fluoranthen-3-ylnaphthalen-2-yl)benzo[k]fluoranthene
CID 59805129
2-[4-[4-(2-fluoranthen-3-ylphenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170003614
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-(7,10-diphenylfluoranthen-3-yl)-7,9,10,12-tetraphenylbenzo[k]fluoranthene
CID 58988912
3-benzo[k]fluoranthen-3-ylbenzo[k]fluoranthene;deuterium monohydride;undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene
CID 157182573
2,4-bis(4-fluoranthen-3-ylphenyl)-6-phenyl-1,3,5-triazine
CID 59779624
2-[4-(4-fluoranthen-3-ylnaphthalen-1-yl)naphthalen-1-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 156547373
8-methyl-3-[4-(4-phenylphenyl)phenyl]fluoranthene
CID 58995610

Frequently Asked Questions

What is the IUPAC name of 3-(9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene?
The IUPAC name of 3-(9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene (CID 58988796) is 3-(9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene.
What is the SMILES notation for 3-(9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene?
The canonical SMILES for 3-(9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene is c1ccc(-c2cc3cc4c(cc3cc2-c2ccccc2)-c2ccc(-c3ccc5c6c(cccc36)-c3cc6cc(-c7ccccc7)c(-c7ccccc7)cc6cc3-5)c3cccc-4c23)cc1.
What is the InChIKey of 3-(9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene?
The InChIKey is MNXVWBKGAAKNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38/c1-5-15-39(16-6-1)55-31-43-35-59-51-25-13-23-49-47(27-29-53(63(49)51)61(59)37-45(43)33-57(55)41-19-9-3-10-20-41)48-28-30-54-62-38-46-34-58(42-21-11-4-12-22-42)56(40-17-7-2-8-18-40)32-44(46)36-60(62)52-26-14-24-50(48)64(52)54/h1-38H.
What are the key properties of 3-(9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene?
3-(9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene has a molecular weight of 807.01 g/mol, XLogP of 17.93, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene is sourced from PubChem (CID 58988796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).