4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene

C56H34S — CID 90209868

IUPAC4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene
SMILESc1ccc(-c2ccc(-c3ccccc3)c3c(-c4ccccc4)c4c(c(-c5ccccc5)c23)-c2cccc3c(-c5cccc6c5sc5ccccc56)ccc-4c23)cc1
InChIInChI=1S/C56H34S/c1-5-17-35(18-6-1)39-31-32-40(36-19-7-2-8-20-36)53-50(38-23-11-4-12-24-38)55-47-34-33-41(44-27-16-28-45-42-25-13-14-30-48(42)57-56(44)45)43-26-15-29-46(51(43)47)54(55)49(52(39)53)37-21-9-3-10-22-37/h1-34H
InChIKeyZCONWEMKMCIEPG-UHFFFAOYSA-N
MW738.96 g/mol
LogP16.34
Rot. Bonds5

About 4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene

4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene (PubChem CID 90209868) has the molecular formula C56H34S and a molecular weight of 738.96 g/mol. Its IUPAC name is 4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene.

Molecular Properties

Compound Name4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene
PubChem CID90209868
Molecular FormulaC56H34S
Molecular Weight738.96 g/mol
Exact Mass738.24
IUPAC Name4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene
SMILESc1ccc(-c2ccc(-c3ccccc3)c3c(-c4ccccc4)c4c(c(-c5ccccc5)c23)-c2cccc3c(-c5cccc6c5sc5ccccc56)ccc-4c23)cc1
InChIInChI=1S/C56H34S/c1-5-17-35(18-6-1)39-31-32-40(36-19-7-2-8-20-36)53-50(38-23-11-4-12-24-38)55-47-34-33-41(44-27-16-28-45-42-25-13-14-30-48(42)57-56(44)45)43-26-15-29-46(51(43)47)54(55)49(52(39)53)37-21-9-3-10-22-37/h1-34H
InChIKeyZCONWEMKMCIEPG-UHFFFAOYSA-N
XLogP16.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.96
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene
CID 90209751
2-(10-phenylanthracen-9-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)dibenzothiophene
CID 90209780
6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-phenyldibenzothiophene
CID 90209671
4-(9,10-diphenylanthracen-1-yl)dibenzothiophene
CID 58323324
4-[3-(6-phenyldibenzothiophen-4-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine
CID 90209790
4-[8-dibenzothiophen-4-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 155333209
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620
4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene
CID 155475534
1-[8-dibenzothiophen-1-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene;4-[8-dibenzothiophen-4-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 157269152
2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 164737126
3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile
CID 146354066

Frequently Asked Questions

What is the IUPAC name of 4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene?
The IUPAC name of 4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene (CID 90209868) is 4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene.
What is the SMILES notation for 4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene?
The canonical SMILES for 4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene is c1ccc(-c2ccc(-c3ccccc3)c3c(-c4ccccc4)c4c(c(-c5ccccc5)c23)-c2cccc3c(-c5cccc6c5sc5ccccc56)ccc-4c23)cc1.
What is the InChIKey of 4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene?
The InChIKey is ZCONWEMKMCIEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34S/c1-5-17-35(18-6-1)39-31-32-40(36-19-7-2-8-20-36)53-50(38-23-11-4-12-24-38)55-47-34-33-41(44-27-16-28-45-42-25-13-14-30-48(42)57-56(44)45)43-26-15-29-46(51(43)47)54(55)49(52(39)53)37-21-9-3-10-22-37/h1-34H.
What are the key properties of 4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene?
4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene has a molecular weight of 738.96 g/mol, XLogP of 16.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene is sourced from PubChem (CID 90209868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).