7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole

C38H18F2S4 — CID 170275144

IUPAC7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole
SMILESFc1c(-c2cc3cc4cc5sccc5cc4cc3s2)ccc2c(F)c(-c3cc4cc5cc6sccc6cc5cc4s3)ccc12
InChIInChI=1S/C38H18F2S4/c39-37-27-1-3-29(35-17-25-11-23-13-31-19(5-7-41-31)9-21(23)15-33(25)43-35)38(40)28(27)2-4-30(37)36-18-26-12-24-14-32-20(6-8-42-32)10-22(24)16-34(26)44-36/h1-18H
InChIKeyKYPKKBHTDHKJDQ-UHFFFAOYSA-N
MW640.83 g/mol
LogP13.62
Rot. Bonds2

About 7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole

7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole (PubChem CID 170275144) has the molecular formula C38H18F2S4 and a molecular weight of 640.83 g/mol. Its IUPAC name is 7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole.

Molecular Properties

Compound Name7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole
PubChem CID170275144
Molecular FormulaC38H18F2S4
Molecular Weight640.83 g/mol
Exact Mass640.03
IUPAC Name7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole
SMILESFc1c(-c2cc3cc4cc5sccc5cc4cc3s2)ccc2c(F)c(-c3cc4cc5cc6sccc6cc5cc4s3)ccc12
InChIInChI=1S/C38H18F2S4/c39-37-27-1-3-29(35-17-25-11-23-13-31-19(5-7-41-31)9-21(23)15-33(25)43-35)38(40)28(27)2-4-30(37)36-18-26-12-24-14-32-20(6-8-42-32)10-22(24)16-34(26)44-36/h1-18H
InChIKeyKYPKKBHTDHKJDQ-UHFFFAOYSA-N
XLogP13.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole with MolForge

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Related Compounds

2-thiophen-2-ylthieno[2,3-f][1]benzothiole
CID 25213369
2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole
CID 167099920
[1]benzothiolo[6,5-f][1]benzothiol-7-amine
CID 129178000
16,17,18,19-tetrafluoro-7-(2,3,4,5,6-pentafluorophenyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaene
CID 59741730
6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
CID 58411617
6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene
CID 146620994
6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene
CID 123469850
7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene
CID 58410823
5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410946
3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene
CID 123242339
7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole
CID 153456412
7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole
CID 170275021

Frequently Asked Questions

What is the IUPAC name of 7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole?
The IUPAC name of 7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole (CID 170275144) is 7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole.
What is the SMILES notation for 7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole?
The canonical SMILES for 7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole is Fc1c(-c2cc3cc4cc5sccc5cc4cc3s2)ccc2c(F)c(-c3cc4cc5cc6sccc6cc5cc4s3)ccc12.
What is the InChIKey of 7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole?
The InChIKey is KYPKKBHTDHKJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H18F2S4/c39-37-27-1-3-29(35-17-25-11-23-13-31-19(5-7-41-31)9-21(23)15-33(25)43-35)38(40)28(27)2-4-30(37)36-18-26-12-24-14-32-20(6-8-42-32)10-22(24)16-34(26)44-36/h1-18H.
What are the key properties of 7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole?
7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole has a molecular weight of 640.83 g/mol, XLogP of 13.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole is sourced from PubChem (CID 170275144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).