3-[8-([1]benzothiolo[3,2-c]isoquinolin-3-yl)-3,6,9-triphenylcarbazol-1-yl]-[1]benzothiolo[3,2-c]isoquinoline

C60H35N3S2 — CID 129134231

IUPAC3-[8-([1]benzothiolo[3,2-c]isoquinolin-3-yl)-3,6,9-triphenylcarbazol-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc4c(cnc5c6ccccc6sc45)c3)c3c(c2)c2cc(-c4ccccc4)cc(-c4ccc5c(cnc6c7ccccc7sc56)c4)c2n3-c2ccccc2)cc1
InChIInChI=1S/C60H35N3S2/c1-4-14-36(15-5-1)40-30-49(38-24-26-45-42(28-38)34-61-55-47-20-10-12-22-53(47)64-59(45)55)57-51(32-40)52-33-41(37-16-6-2-7-17-37)31-50(58(52)63(57)44-18-8-3-9-19-44)39-25-27-46-43(29-39)35-62-56-48-21-11-13-23-54(48)65-60(46)56/h1-35H
InChIKeyANKCGASNWWSACF-UHFFFAOYSA-N
MW862.10 g/mol
LogP17.28
Rot. Bonds5

About 3-[8-([1]benzothiolo[3,2-c]isoquinolin-3-yl)-3,6,9-triphenylcarbazol-1-yl]-[1]benzothiolo[3,2-c]isoquinoline

3-[8-([1]benzothiolo[3,2-c]isoquinolin-3-yl)-3,6,9-triphenylcarbazol-1-yl]-[1]benzothiolo[3,2-c]isoquinoline (PubChem CID 129134231) has the molecular formula C60H35N3S2 and a molecular weight of 862.10 g/mol. Its IUPAC name is 3-[8-([1]benzothiolo[3,2-c]isoquinolin-3-yl)-3,6,9-triphenylcarbazol-1-yl]-[1]benzothiolo[3,2-c]isoquinoline.

Molecular Properties

Compound Name3-[8-([1]benzothiolo[3,2-c]isoquinolin-3-yl)-3,6,9-triphenylcarbazol-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
PubChem CID129134231
Molecular FormulaC60H35N3S2
Molecular Weight862.10 g/mol
Exact Mass861.23
IUPAC Name3-[8-([1]benzothiolo[3,2-c]isoquinolin-3-yl)-3,6,9-triphenylcarbazol-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc4c(cnc5c6ccccc6sc45)c3)c3c(c2)c2cc(-c4ccccc4)cc(-c4ccc5c(cnc6c7ccccc7sc56)c4)c2n3-c2ccccc2)cc1
InChIInChI=1S/C60H35N3S2/c1-4-14-36(15-5-1)40-30-49(38-24-26-45-42(28-38)34-61-55-47-20-10-12-22-53(47)64-59(45)55)57-51(32-40)52-33-41(37-16-6-2-7-17-37)31-50(58(52)63(57)44-18-8-3-9-19-44)39-25-27-46-43(29-39)35-62-56-48-21-11-13-23-54(48)65-60(46)56/h1-35H
InChIKeyANKCGASNWWSACF-UHFFFAOYSA-N
XLogP17.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.10
LogP ≤ 517.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-([1]benzothiolo[3,2-c]isoquinolin-3-yl)-3,6,9-triphenylcarbazol-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The IUPAC name of 3-[8-([1]benzothiolo[3,2-c]isoquinolin-3-yl)-3,6,9-triphenylcarbazol-1-yl]-[1]benzothiolo[3,2-c]isoquinoline (CID 129134231) is 3-[8-([1]benzothiolo[3,2-c]isoquinolin-3-yl)-3,6,9-triphenylcarbazol-1-yl]-[1]benzothiolo[3,2-c]isoquinoline.
What is the SMILES notation for 3-[8-([1]benzothiolo[3,2-c]isoquinolin-3-yl)-3,6,9-triphenylcarbazol-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The canonical SMILES for 3-[8-([1]benzothiolo[3,2-c]isoquinolin-3-yl)-3,6,9-triphenylcarbazol-1-yl]-[1]benzothiolo[3,2-c]isoquinoline is c1ccc(-c2cc(-c3ccc4c(cnc5c6ccccc6sc45)c3)c3c(c2)c2cc(-c4ccccc4)cc(-c4ccc5c(cnc6c7ccccc7sc56)c4)c2n3-c2ccccc2)cc1.
What is the InChIKey of 3-[8-([1]benzothiolo[3,2-c]isoquinolin-3-yl)-3,6,9-triphenylcarbazol-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The InChIKey is ANKCGASNWWSACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35N3S2/c1-4-14-36(15-5-1)40-30-49(38-24-26-45-42(28-38)34-61-55-47-20-10-12-22-53(47)64-59(45)55)57-51(32-40)52-33-41(37-16-6-2-7-17-37)31-50(58(52)63(57)44-18-8-3-9-19-44)39-25-27-46-43(29-39)35-62-56-48-21-11-13-23-54(48)65-60(46)56/h1-35H.
What are the key properties of 3-[8-([1]benzothiolo[3,2-c]isoquinolin-3-yl)-3,6,9-triphenylcarbazol-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?
3-[8-([1]benzothiolo[3,2-c]isoquinolin-3-yl)-3,6,9-triphenylcarbazol-1-yl]-[1]benzothiolo[3,2-c]isoquinoline has a molecular weight of 862.10 g/mol, XLogP of 17.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-([1]benzothiolo[3,2-c]isoquinolin-3-yl)-3,6,9-triphenylcarbazol-1-yl]-[1]benzothiolo[3,2-c]isoquinoline is sourced from PubChem (CID 129134231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).