5-phenyl-3-[9-phenyl-6-(5-phenyl-[1]benzothiolo[3,2-c]isoquinolin-3-yl)carbazol-3-yl]-[1]benzothiolo[3,2-c]isoquinoline

C60H35N3S2 — CID 129134236

IUPAC5-phenyl-3-[9-phenyl-6-(5-phenyl-[1]benzothiolo[3,2-c]isoquinolin-3-yl)carbazol-3-yl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc(-c2nc3c4ccccc4sc3c3ccc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c(-c6ccccc6)nc6c8ccccc8sc76)ccc4n5-c4ccccc4)cc23)cc1
InChIInChI=1S/C60H35N3S2/c1-4-14-36(15-5-1)55-49-34-38(24-28-43(49)59-57(61-55)45-20-10-12-22-53(45)64-59)40-26-30-51-47(32-40)48-33-41(27-31-52(48)63(51)42-18-8-3-9-19-42)39-25-29-44-50(35-39)56(37-16-6-2-7-17-37)62-58-46-21-11-13-23-54(46)65-60(44)58/h1-35H
InChIKeyPHHMZZDGUHGYRZ-UHFFFAOYSA-N
MW862.10 g/mol
LogP17.28
Rot. Bonds5

About 5-phenyl-3-[9-phenyl-6-(5-phenyl-[1]benzothiolo[3,2-c]isoquinolin-3-yl)carbazol-3-yl]-[1]benzothiolo[3,2-c]isoquinoline

5-phenyl-3-[9-phenyl-6-(5-phenyl-[1]benzothiolo[3,2-c]isoquinolin-3-yl)carbazol-3-yl]-[1]benzothiolo[3,2-c]isoquinoline (PubChem CID 129134236) has the molecular formula C60H35N3S2 and a molecular weight of 862.10 g/mol. Its IUPAC name is 5-phenyl-3-[9-phenyl-6-(5-phenyl-[1]benzothiolo[3,2-c]isoquinolin-3-yl)carbazol-3-yl]-[1]benzothiolo[3,2-c]isoquinoline.

Molecular Properties

Compound Name5-phenyl-3-[9-phenyl-6-(5-phenyl-[1]benzothiolo[3,2-c]isoquinolin-3-yl)carbazol-3-yl]-[1]benzothiolo[3,2-c]isoquinoline
PubChem CID129134236
Molecular FormulaC60H35N3S2
Molecular Weight862.10 g/mol
Exact Mass861.23
IUPAC Name5-phenyl-3-[9-phenyl-6-(5-phenyl-[1]benzothiolo[3,2-c]isoquinolin-3-yl)carbazol-3-yl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc(-c2nc3c4ccccc4sc3c3ccc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c(-c6ccccc6)nc6c8ccccc8sc76)ccc4n5-c4ccccc4)cc23)cc1
InChIInChI=1S/C60H35N3S2/c1-4-14-36(15-5-1)55-49-34-38(24-28-43(49)59-57(61-55)45-20-10-12-22-53(45)64-59)40-26-30-51-47(32-40)48-33-41(27-31-52(48)63(51)42-18-8-3-9-19-42)39-25-29-44-50(35-39)56(37-16-6-2-7-17-37)62-58-46-21-11-13-23-54(46)65-60(44)58/h1-35H
InChIKeyPHHMZZDGUHGYRZ-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

Analyze 5-phenyl-3-[9-phenyl-6-(5-phenyl-[1]benzothiolo[3,2-c]isoquinolin-3-yl)carbazol-3-yl]-[1]benzothiolo[3,2-c]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[9-phenyl-6-(5-phenyl-[1]benzothiolo[3,2-c]isoquinolin-3-yl)carbazol-3-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The IUPAC name of 5-phenyl-3-[9-phenyl-6-(5-phenyl-[1]benzothiolo[3,2-c]isoquinolin-3-yl)carbazol-3-yl]-[1]benzothiolo[3,2-c]isoquinoline (CID 129134236) is 5-phenyl-3-[9-phenyl-6-(5-phenyl-[1]benzothiolo[3,2-c]isoquinolin-3-yl)carbazol-3-yl]-[1]benzothiolo[3,2-c]isoquinoline.
What is the SMILES notation for 5-phenyl-3-[9-phenyl-6-(5-phenyl-[1]benzothiolo[3,2-c]isoquinolin-3-yl)carbazol-3-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The canonical SMILES for 5-phenyl-3-[9-phenyl-6-(5-phenyl-[1]benzothiolo[3,2-c]isoquinolin-3-yl)carbazol-3-yl]-[1]benzothiolo[3,2-c]isoquinoline is c1ccc(-c2nc3c4ccccc4sc3c3ccc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c(-c6ccccc6)nc6c8ccccc8sc76)ccc4n5-c4ccccc4)cc23)cc1.
What is the InChIKey of 5-phenyl-3-[9-phenyl-6-(5-phenyl-[1]benzothiolo[3,2-c]isoquinolin-3-yl)carbazol-3-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The InChIKey is PHHMZZDGUHGYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35N3S2/c1-4-14-36(15-5-1)55-49-34-38(24-28-43(49)59-57(61-55)45-20-10-12-22-53(45)64-59)40-26-30-51-47(32-40)48-33-41(27-31-52(48)63(51)42-18-8-3-9-19-42)39-25-29-44-50(35-39)56(37-16-6-2-7-17-37)62-58-46-21-11-13-23-54(46)65-60(44)58/h1-35H.
What are the key properties of 5-phenyl-3-[9-phenyl-6-(5-phenyl-[1]benzothiolo[3,2-c]isoquinolin-3-yl)carbazol-3-yl]-[1]benzothiolo[3,2-c]isoquinoline?
5-phenyl-3-[9-phenyl-6-(5-phenyl-[1]benzothiolo[3,2-c]isoquinolin-3-yl)carbazol-3-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 5-phenyl-3-[9-phenyl-6-(5-phenyl-[1]benzothiolo[3,2-c]isoquinolin-3-yl)carbazol-3-yl]-[1]benzothiolo[3,2-c]isoquinoline is sourced from PubChem (CID 129134236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).