6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole

C56H32S — CID 90209841

IUPAC6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole
SMILESc1ccc2c(-c3c4c(c(-c5cccc6ccccc56)c5ccccc35)-c3ccc(-c5cc6ccccc6c6c5sc5ccccc56)c5cccc-4c35)cccc2c1
InChIInChI=1S/C56H32S/c1-4-19-36-33(14-1)17-11-25-40(36)51-43-22-7-8-23-44(43)52(41-26-12-18-34-15-2-5-20-37(34)41)55-47-31-30-39(42-27-13-28-46(50(42)47)54(51)55)48-32-35-16-3-6-21-38(35)53-45-24-9-10-29-49(45)57-56(48)53/h1-32H
InChIKeyIHJNSEWUVHWEQK-UHFFFAOYSA-N
MW736.94 g/mol
LogP16.47
Rot. Bonds3

About 6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole

6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole (PubChem CID 90209841) has the molecular formula C56H32S and a molecular weight of 736.94 g/mol. Its IUPAC name is 6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole
PubChem CID90209841
Molecular FormulaC56H32S
Molecular Weight736.94 g/mol
Exact Mass736.22
IUPAC Name6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole
SMILESc1ccc2c(-c3c4c(c(-c5cccc6ccccc56)c5ccccc35)-c3ccc(-c5cc6ccccc6c6c5sc5ccccc56)c5cccc-4c35)cccc2c1
InChIInChI=1S/C56H32S/c1-4-19-36-33(14-1)17-11-25-40(36)51-43-22-7-8-23-44(43)52(41-26-12-18-34-15-2-5-20-37(34)41)55-47-31-30-39(42-27-13-28-46(50(42)47)54(51)55)48-32-35-16-3-6-21-38(35)53-45-24-9-10-29-49(45)57-56(48)53/h1-32H
InChIKeyIHJNSEWUVHWEQK-UHFFFAOYSA-N
XLogP16.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.94
LogP ≤ 516.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 130186377
2-(10-phenylanthracen-9-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)dibenzothiophene
CID 90209780
5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426610
6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene
CID 129100809
2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
CID 122426411
14-(10-naphthalen-1-ylanthracen-9-yl)-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130190734
4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene
CID 90209846
16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
CID 130186410
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
6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole
CID 118616599
6-(10-naphthalen-1-ylanthracen-9-yl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427237
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122426136

Frequently Asked Questions

What is the IUPAC name of 6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole?
The IUPAC name of 6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole (CID 90209841) is 6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole is c1ccc2c(-c3c4c(c(-c5cccc6ccccc56)c5ccccc35)-c3ccc(-c5cc6ccccc6c6c5sc5ccccc56)c5cccc-4c35)cccc2c1.
What is the InChIKey of 6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole?
The InChIKey is IHJNSEWUVHWEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32S/c1-4-19-36-33(14-1)17-11-25-40(36)51-43-22-7-8-23-44(43)52(41-26-12-18-34-15-2-5-20-37(34)41)55-47-31-30-39(42-27-13-28-46(50(42)47)54(51)55)48-32-35-16-3-6-21-38(35)53-45-24-9-10-29-49(45)57-56(48)53/h1-32H.
What are the key properties of 6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole?
6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole has a molecular weight of 736.94 g/mol, XLogP of 16.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 90209841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).