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

C48H28N2OS — CID 134223339

IUPAC12-phenyl-3-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccc6c7ccccc7oc6c4n5-c4ccccc4)cc3c3c4sc5ccccc5c4ccc32)cc1
InChIInChI=1S/C48H28N2OS/c1-3-11-31(12-4-1)49-41-25-20-30(28-39(41)45-42(49)26-23-37-34-16-8-10-18-44(34)52-48(37)45)29-19-24-40-38(27-29)35-21-22-36-33-15-7-9-17-43(33)51-47(36)46(35)50(40)32-13-5-2-6-14-32/h1-28H
InChIKeyKIJACQBGOLFKFK-UHFFFAOYSA-N
MW680.83 g/mol
LogP13.82
Rot. Bonds3

About 12-phenyl-3-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole

12-phenyl-3-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole (PubChem CID 134223339) has the molecular formula C48H28N2OS and a molecular weight of 680.83 g/mol. Its IUPAC name is 12-phenyl-3-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-phenyl-3-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole
PubChem CID134223339
Molecular FormulaC48H28N2OS
Molecular Weight680.83 g/mol
Exact Mass680.19
IUPAC Name12-phenyl-3-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccc6c7ccccc7oc6c4n5-c4ccccc4)cc3c3c4sc5ccccc5c4ccc32)cc1
InChIInChI=1S/C48H28N2OS/c1-3-11-31(12-4-1)49-41-25-20-30(28-39(41)45-42(49)26-23-37-34-16-8-10-18-44(34)52-48(37)45)29-19-24-40-38(27-29)35-21-22-36-33-15-7-9-17-43(33)51-47(36)46(35)50(40)32-13-5-2-6-14-32/h1-28H
InChIKeyKIJACQBGOLFKFK-UHFFFAOYSA-N
XLogP13.82
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-3-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-phenyl-3-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole (CID 134223339) is 12-phenyl-3-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-phenyl-3-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-phenyl-3-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole is c1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccc6c7ccccc7oc6c4n5-c4ccccc4)cc3c3c4sc5ccccc5c4ccc32)cc1.
What is the InChIKey of 12-phenyl-3-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole?
The InChIKey is KIJACQBGOLFKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2OS/c1-3-11-31(12-4-1)49-41-25-20-30(28-39(41)45-42(49)26-23-37-34-16-8-10-18-44(34)52-48(37)45)29-19-24-40-38(27-29)35-21-22-36-33-15-7-9-17-43(33)51-47(36)46(35)50(40)32-13-5-2-6-14-32/h1-28H.
What are the key properties of 12-phenyl-3-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole?
12-phenyl-3-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole has a molecular weight of 680.83 g/mol, XLogP of 13.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-3-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 134223339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).