4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene

C64H38S — CID 90209846

IUPAC4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene
SMILESc1ccc(-c2ccc3sc4c(-c5ccc6c7c(cccc57)-c5c-6c(-c6ccc7ccccc7c6)c6ccccc6c5-c5ccc6ccccc6c5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C64H38S/c1-3-14-39(15-4-1)45-30-33-58-55(36-45)57-38-48(40-16-5-2-6-17-40)37-56(64(57)65-58)49-31-32-54-61-50(49)24-13-25-53(61)62-59(46-28-26-41-18-7-9-20-43(41)34-46)51-22-11-12-23-52(51)60(63(54)62)47-29-27-42-19-8-10-21-44(42)35-47/h1-38H
InChIKeyDAUJBBJCOYLIEK-UHFFFAOYSA-N
MW839.08 g/mol
LogP18.65
Rot. Bonds5

About 4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene

4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene (PubChem CID 90209846) has the molecular formula C64H38S and a molecular weight of 839.08 g/mol. Its IUPAC name is 4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene.

Molecular Properties

Compound Name4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene
PubChem CID90209846
Molecular FormulaC64H38S
Molecular Weight839.08 g/mol
Exact Mass838.27
IUPAC Name4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene
SMILESc1ccc(-c2ccc3sc4c(-c5ccc6c7c(cccc57)-c5c-6c(-c6ccc7ccccc7c6)c6ccccc6c5-c5ccc6ccccc6c5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C64H38S/c1-3-14-39(15-4-1)45-30-33-58-55(36-45)57-38-48(40-16-5-2-6-17-40)37-56(64(57)65-58)49-31-32-54-61-50(49)24-13-25-53(61)62-59(46-28-26-41-18-7-9-20-43(41)34-46)51-22-11-12-23-52(51)60(63(54)62)47-29-27-42-19-8-10-21-44(42)35-47/h1-38H
InChIKeyDAUJBBJCOYLIEK-UHFFFAOYSA-N
XLogP18.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.08
LogP ≤ 518.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-phenyldibenzothiophene
CID 90209671
2-(10-phenylanthracen-9-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)dibenzothiophene
CID 90209780
3-(4-naphthalen-2-ylphenyl)-7,12-diphenylbenzo[k]fluoranthene
CID 140717774
2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene
CID 90209751
4-[3-(2-phenylnaphtho[2,3-b][1]benzothiol-6-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine
CID 90209873
3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58988736
4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene
CID 90209705
3,7,12-trinaphthalen-2-ylbenzo[k]fluoranthene
CID 58988846
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
1-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;2-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;3-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;4-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;4-(10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene;1-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene;2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 157305682
2-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;2-(10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene;4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;2-(10-phenylanthracen-9-yl)dibenzothiophene
CID 160745128
1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;2-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;2-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 165021765

Frequently Asked Questions

What is the IUPAC name of 4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene?
The IUPAC name of 4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene (CID 90209846) is 4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene.
What is the SMILES notation for 4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene?
The canonical SMILES for 4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene is c1ccc(-c2ccc3sc4c(-c5ccc6c7c(cccc57)-c5c-6c(-c6ccc7ccccc7c6)c6ccccc6c5-c5ccc6ccccc6c5)cc(-c5ccccc5)cc4c3c2)cc1.
What is the InChIKey of 4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene?
The InChIKey is DAUJBBJCOYLIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38S/c1-3-14-39(15-4-1)45-30-33-58-55(36-45)57-38-48(40-16-5-2-6-17-40)37-56(64(57)65-58)49-31-32-54-61-50(49)24-13-25-53(61)62-59(46-28-26-41-18-7-9-20-43(41)34-46)51-22-11-12-23-52(51)60(63(54)62)47-29-27-42-19-8-10-21-44(42)35-47/h1-38H.
What are the key properties of 4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene?
4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene has a molecular weight of 839.08 g/mol, XLogP of 18.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene is sourced from PubChem (CID 90209846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).