1-[3-[9-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine

C46H26N4S2 — CID 58479583

IUPAC1-[3-[9-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nccc6c5sc5ccccc56)ccc43)nccc12
InChIInChI=1S/C46H26N4S2/c1-5-13-37-29(9-1)35-25-27(17-19-39(35)49(37)45-43-33(21-23-47-45)31-11-3-7-15-41(31)51-43)28-18-20-40-36(26-28)30-10-2-6-14-38(30)50(40)46-44-34(22-24-48-46)32-12-4-8-16-42(32)52-44/h1-26H
InChIKeyGRYCFFKGSJTIHE-UHFFFAOYSA-N
MW698.88 g/mol
LogP13.07
Rot. Bonds3

About 1-[3-[9-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine

1-[3-[9-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 58479583) has the molecular formula C46H26N4S2 and a molecular weight of 698.88 g/mol. Its IUPAC name is 1-[3-[9-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-[3-[9-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID58479583
Molecular FormulaC46H26N4S2
Molecular Weight698.88 g/mol
Exact Mass698.16
IUPAC Name1-[3-[9-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nccc6c5sc5ccccc56)ccc43)nccc12
InChIInChI=1S/C46H26N4S2/c1-5-13-37-29(9-1)35-25-27(17-19-39(35)49(37)45-43-33(21-23-47-45)31-11-3-7-15-41(31)51-43)28-18-20-40-36(26-28)30-10-2-6-14-38(30)50(40)46-44-34(22-24-48-46)32-12-4-8-16-42(32)52-44/h1-26H
InChIKeyGRYCFFKGSJTIHE-UHFFFAOYSA-N
XLogP13.07
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.88
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[9-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-[3-[9-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine (CID 58479583) is 1-[3-[9-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-[3-[9-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-[3-[9-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine is c1ccc2c(c1)sc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5nccc6c5sc5ccccc56)ccc43)nccc12.
What is the InChIKey of 1-[3-[9-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is GRYCFFKGSJTIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4S2/c1-5-13-37-29(9-1)35-25-27(17-19-39(35)49(37)45-43-33(21-23-47-45)31-11-3-7-15-41(31)51-43)28-18-20-40-36(26-28)30-10-2-6-14-38(30)50(40)46-44-34(22-24-48-46)32-12-4-8-16-42(32)52-44/h1-26H.
What are the key properties of 1-[3-[9-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
1-[3-[9-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 698.88 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[9-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 58479583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).