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

C112H70 — CID 58988857

IUPAC3-[9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]-9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthene
SMILESc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccccc6)cc5)c5cc(-c6ccccc6)c(-c6ccccc6)cc35)-c3ccc(-c5ccc6c7c(cccc57)-c5c-6c(-c6ccc(-c7ccccc7)cc6)c6cc(-c7ccccc7)c(-c7ccccc7)cc6c5-c5ccc(-c6ccccc6)cc5)c5cccc-4c35)cc2)cc1
InChIInChI=1S/C112H70/c1-9-27-71(28-10-1)75-47-55-83(56-48-75)103-99-67-95(79-35-17-5-18-36-79)97(81-39-21-7-22-40-81)69-101(99)105(85-59-51-77(52-60-85)73-31-13-3-14-32-73)111-93-65-63-87(89-43-25-45-91(107(89)93)109(103)111)88-64-66-94-108-90(88)44-26-46-92(108)110-104(84-57-49-76(50-58-84)72-29-11-2-12-30-72)100-68-96(80-37-19-6-20-38-80)98(82-41-23-8-24-42-82)70-102(100)106(112(94)110)86-61-53-78(54-62-86)74-33-15-4-16-34-74/h1-70H
InChIKeyOBNQXTZDKJHCAD-UHFFFAOYSA-N
MW1415.79 g/mol
LogP31.27
Rot. Bonds13

About 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

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 (PubChem CID 58988857) has the molecular formula C112H70 and a molecular weight of 1415.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]-9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthene
PubChem CID58988857
Molecular FormulaC112H70
Molecular Weight1415.79 g/mol
Exact Mass1414.55
IUPAC Name3-[9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]-9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthene
SMILESc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccccc6)cc5)c5cc(-c6ccccc6)c(-c6ccccc6)cc35)-c3ccc(-c5ccc6c7c(cccc57)-c5c-6c(-c6ccc(-c7ccccc7)cc6)c6cc(-c7ccccc7)c(-c7ccccc7)cc6c5-c5ccc(-c6ccccc6)cc5)c5cccc-4c35)cc2)cc1
InChIInChI=1S/C112H70/c1-9-27-71(28-10-1)75-47-55-83(56-48-75)103-99-67-95(79-35-17-5-18-36-79)97(81-39-21-7-22-40-81)69-101(99)105(85-59-51-77(52-60-85)73-31-13-3-14-32-73)111-93-65-63-87(89-43-25-45-91(107(89)93)109(103)111)88-64-66-94-108-90(88)44-26-46-92(108)110-104(84-57-49-76(50-58-84)72-29-11-2-12-30-72)100-68-96(80-37-19-6-20-38-80)98(82-41-23-8-24-42-82)70-102(100)106(112(94)110)86-61-53-78(54-62-86)74-33-15-4-16-34-74/h1-70H
InChIKeyOBNQXTZDKJHCAD-UHFFFAOYSA-N
XLogP31.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001415.79
LogP ≤ 531.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-(7,10-diphenylfluoranthen-3-yl)-7,9,10,12-tetraphenylbenzo[k]fluoranthene
CID 58988912
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
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;7-naphthalen-1-yl-12-naphthalen-2-yl-3-(7-naphthalen-1-yl-12-naphthalen-2-ylbenzo[k]fluoranthen-3-yl)benzo[k]fluoranthene;9,10,12-triphenyl-7-(4-phenylphenyl)-4-[9,10,12-triphenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 162198422
3,6,7,10,17,20,21,24-octakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
CID 140722746
3-(7,10-dinaphthalen-1-ylfluoranthen-3-yl)-7,12-dinaphthalen-1-ylbenzo[k]fluoranthene;9,10,12-triphenyl-7-(2-phenylphenyl)-4-[7-phenyl-10-(2-phenylphenyl)fluoranthen-3-yl]benzo[k]fluoranthene;9,10,12-triphenyl-7-(4-phenylphenyl)-4-[7-phenyl-10-(4-phenylphenyl)fluoranthen-3-yl]benzo[k]fluoranthene
CID 158405519
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700
3-(4-naphthalen-2-ylphenyl)-7,12-diphenylbenzo[k]fluoranthene
CID 140717774
7,12-diphenyl-3-(10-phenylanthracen-9-yl)benzo[k]fluoranthene
CID 58988922
2-(4,5-diphenylnaphthalen-1-yl)-9-phenyl-10-(4-phenylphenyl)anthracene
CID 123360409
3-[7,10-bis(2-phenylphenyl)fluoranthen-3-yl]-9,10-diphenyl-7,12-bis(2-phenylphenyl)benzo[k]fluoranthene;3-(7,10-dinaphthalen-1-ylfluoranthen-3-yl)-7,12-dinaphthalen-1-ylbenzo[k]fluoranthene;7-naphthalen-1-yl-12-naphthalen-2-yl-3-(7-naphthalen-1-yl-10-naphthalen-2-ylfluoranthen-3-yl)benzo[k]fluoranthene;9,10,12-triphenyl-7-(4-phenylphenyl)-4-[7-phenyl-10-(4-phenylphenyl)fluoranthen-3-yl]benzo[k]fluoranthene
CID 158693129
3-(7,12-dinaphthalen-2-yl-9,10-diphenylbenzo[k]fluoranthen-3-yl)-7,12-dinaphthalen-2-yl-9,10-diphenylbenzo[k]fluoranthene;3-(7,10-diphenylfluoranthen-3-yl)-7,12-diphenylbenzo[k]fluoranthene;3-fluoranthen-3-ylbenzo[k]fluoranthene;7-naphthalen-1-yl-12-naphthalen-2-yl-3-(7-naphthalen-1-yl-12-naphthalen-2-yl-9,10-diphenylbenzo[k]fluoranthen-3-yl)-9,10-diphenylbenzo[k]fluoranthene
CID 158336338
3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58988736

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccccc6)cc5)c5cc(-c6ccccc6)c(-c6ccccc6)cc35)-c3ccc(-c5ccc6c7c(cccc57)-c5c-6c(-c6ccc(-c7ccccc7)cc6)c6cc(-c7ccccc7)c(-c7ccccc7)cc6c5-c5ccc(-c6ccccc6)cc5)c5cccc-4c35)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is OBNQXTZDKJHCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H70/c1-9-27-71(28-10-1)75-47-55-83(56-48-75)103-99-67-95(79-35-17-5-18-36-79)97(81-39-21-7-22-40-81)69-101(99)105(85-59-51-77(52-60-85)73-31-13-3-14-32-73)111-93-65-63-87(89-43-25-45-91(107(89)93)109(103)111)88-64-66-94-108-90(88)44-26-46-92(108)110-104(84-57-49-76(50-58-84)72-29-11-2-12-30-72)100-68-96(80-37-19-6-20-38-80)98(82-41-23-8-24-42-82)70-102(100)106(112(94)110)86-61-53-78(54-62-86)74-33-15-4-16-34-74/h1-70H.
What are the key properties of 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?
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 has a molecular weight of 1415.79 g/mol, XLogP of 31.27, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58988857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).