5-[3-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole

C53H31N3OS — CID 118941305

IUPAC5-[3-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole
SMILESc1cc(-c2cc(-c3cccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)ccn2)cc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1
InChIInChI=1S/C53H31N3OS/c1-5-19-44-41(17-1)50-46(25-23-39-37-15-3-7-21-48(37)57-52(39)50)55(44)36-14-10-12-34(30-36)43-31-33(27-28-54-43)32-11-9-13-35(29-32)56-45-20-6-2-18-42(45)51-47(56)26-24-40-38-16-4-8-22-49(38)58-53(40)51/h1-31H
InChIKeyDPIJTOLVQBJJNY-UHFFFAOYSA-N
MW757.92 g/mol
LogP14.88
Rot. Bonds4

About 5-[3-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole

5-[3-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 118941305) has the molecular formula C53H31N3OS and a molecular weight of 757.92 g/mol. Its IUPAC name is 5-[3-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-[3-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole
PubChem CID118941305
Molecular FormulaC53H31N3OS
Molecular Weight757.92 g/mol
Exact Mass757.22
IUPAC Name5-[3-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole
SMILESc1cc(-c2cc(-c3cccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)ccn2)cc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1
InChIInChI=1S/C53H31N3OS/c1-5-19-44-41(17-1)50-46(25-23-39-37-15-3-7-21-48(37)57-52(39)50)55(44)36-14-10-12-34(30-36)43-31-33(27-28-54-43)32-11-9-13-35(29-32)56-45-20-6-2-18-42(45)51-47(56)26-24-40-38-16-4-8-22-49(38)58-53(40)51/h1-31H
InChIKeyDPIJTOLVQBJJNY-UHFFFAOYSA-N
XLogP14.88
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.92
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-[3-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole (CID 118941305) is 5-[3-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-[3-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-[3-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole is c1cc(-c2cc(-c3cccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)ccn2)cc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.
What is the InChIKey of 5-[3-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole?
The InChIKey is DPIJTOLVQBJJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3OS/c1-5-19-44-41(17-1)50-46(25-23-39-37-15-3-7-21-48(37)57-52(39)50)55(44)36-14-10-12-34(30-36)43-31-33(27-28-54-43)32-11-9-13-35(29-32)56-45-20-6-2-18-42(45)51-47(56)26-24-40-38-16-4-8-22-49(38)58-53(40)51/h1-31H.
What are the key properties of 5-[3-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole?
5-[3-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 757.92 g/mol, XLogP of 14.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 118941305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).