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

C48H28N2OS — CID 134223477

IUPAC12-phenyl-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-n2c3ccc(-c4ccc5c6ccc7c8ccccc8sc7c6n(-c6ccccc6)c5c4)cc3c3ccc4c5ccccc5oc4c32)cc1
InChIInChI=1S/C48H28N2OS/c1-3-11-31(12-4-1)49-41-26-20-29(27-40(41)37-22-24-38-34-15-7-9-17-43(34)51-47(38)45(37)49)30-19-21-33-36-23-25-39-35-16-8-10-18-44(35)52-48(39)46(36)50(42(33)28-30)32-13-5-2-6-14-32/h1-28H
InChIKeyPKMKENGFAIPHLI-UHFFFAOYSA-N
MW680.83 g/mol
LogP13.82
Rot. Bonds3

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

12-phenyl-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole (PubChem CID 134223477) has the molecular formula C48H28N2OS and a molecular weight of 680.83 g/mol. Its IUPAC name is 12-phenyl-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-phenyl-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole
PubChem CID134223477
Molecular FormulaC48H28N2OS
Molecular Weight680.83 g/mol
Exact Mass680.19
IUPAC Name12-phenyl-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-n2c3ccc(-c4ccc5c6ccc7c8ccccc8sc7c6n(-c6ccccc6)c5c4)cc3c3ccc4c5ccccc5oc4c32)cc1
InChIInChI=1S/C48H28N2OS/c1-3-11-31(12-4-1)49-41-26-20-29(27-40(41)37-22-24-38-34-15-7-9-17-43(34)51-47(38)45(37)49)30-19-21-33-36-23-25-39-35-16-8-10-18-44(35)52-48(39)46(36)50(42(33)28-30)32-13-5-2-6-14-32/h1-28H
InChIKeyPKMKENGFAIPHLI-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

Analyze 12-phenyl-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole with MolForge

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Related Compounds

4-[3-[5-(2-dibenzofuran-4-ylethyl)-7-methyl-8-[(Z)-prop-1-enyl]naphthalen-1-yl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole
CID 129225547
4-[3-(9-dibenzofuran-2-ylcarbazol-2-yl)-5-dibenzothiophen-4-ylphenyl]-9-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]carbazole
CID 129225641
3-([1]Benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile
CID 129300376
7-Dibenzothiophen-4-yl-10-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)-[1]benzofuro[2,3-b]carbazole
CID 134223320
7-(4-Dibenzothiophen-4-ylphenyl)-10-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)-[1]benzofuro[2,3-b]carbazole
CID 134223327
3-(12,12-Dimethyl-5-phenylindeno[1,2-c]carbazol-2-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 134223337
3-(5,12-Diphenylindolo[3,2-c]carbazol-2-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 134223338
12-Phenyl-3-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 134223339
5-Phenyl-2-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-yl)-[1]benzofuro[3,2-c]carbazole
CID 134223344
11-Phenyl-8-(11-phenyl-[1]benzothiolo[3,2-b]carbazol-9-yl)-[1]benzofuro[3,2-b]carbazole
CID 134223348
11-Phenyl-8-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-[1]benzofuro[3,2-b]carbazole
CID 134223351
11-Phenyl-9-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzofuro[3,2-b]carbazole
CID 134223367

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-phenyl-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole (CID 134223477) is 12-phenyl-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-phenyl-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-phenyl-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole is c1ccc(-n2c3ccc(-c4ccc5c6ccc7c8ccccc8sc7c6n(-c6ccccc6)c5c4)cc3c3ccc4c5ccccc5oc4c32)cc1.
What is the InChIKey of 12-phenyl-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole?
The InChIKey is PKMKENGFAIPHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2OS/c1-3-11-31(12-4-1)49-41-26-20-29(27-40(41)37-22-24-38-34-15-7-9-17-43(34)51-47(38)45(37)49)30-19-21-33-36-23-25-39-35-16-8-10-18-44(35)52-48(39)46(36)50(42(33)28-30)32-13-5-2-6-14-32/h1-28H.
What are the key properties of 12-phenyl-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole?
12-phenyl-3-(12-phenyl-[1]benzothiolo[2,3-a]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-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-2-yl)-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 134223477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).