3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine

C51H31N3S — CID 146391949

IUPAC3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4nc5c(nc4-n4c6ccccc6c6cc7ccccc7cc64)sc4ccccc45)cccc32)cc1
InChIInChI=1S/C51H31N3S/c1-3-18-34(19-4-1)51(35-20-5-2-6-21-35)41-26-12-9-23-37(41)46-39(25-15-27-42(46)51)47-49(53-50-48(52-47)38-24-11-14-29-45(38)55-50)54-43-28-13-10-22-36(43)40-30-32-16-7-8-17-33(32)31-44(40)54/h1-31H
InChIKeyABCBBKWDBIBXFB-UHFFFAOYSA-N
MW717.90 g/mol
LogP13.12
Rot. Bonds4

About 3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine

3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 146391949) has the molecular formula C51H31N3S and a molecular weight of 717.90 g/mol. Its IUPAC name is 3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine
PubChem CID146391949
Molecular FormulaC51H31N3S
Molecular Weight717.90 g/mol
Exact Mass717.22
IUPAC Name3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4nc5c(nc4-n4c6ccccc6c6cc7ccccc7cc64)sc4ccccc45)cccc32)cc1
InChIInChI=1S/C51H31N3S/c1-3-18-34(19-4-1)51(35-20-5-2-6-21-35)41-26-12-9-23-37(41)46-39(25-15-27-42(46)51)47-49(53-50-48(52-47)38-24-11-14-29-45(38)55-50)54-43-28-13-10-22-36(43)40-30-32-16-7-8-17-33(32)31-44(40)54/h1-31H
InChIKeyABCBBKWDBIBXFB-UHFFFAOYSA-N
XLogP13.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.90
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391929
2-benzo[b]carbazol-5-yl-3-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 149083307
5-[9,9-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole
CID 146391602
2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391659
2-benzo[b]carbazol-5-yl-3-dibenzofuran-1-yl-[1]benzothiolo[2,3-b]pyrazine
CID 146391818
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146392122
3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine
CID 137433490
4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391902
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 153453065
5-[3-(9,9-dimethylfluoren-4-yl)-6,7-diphenylquinoxalin-2-yl]benzo[b]carbazole
CID 139361909
2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine
CID 146181623
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine;2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;5-[4-(9,9-diphenylfluoren-3-yl)-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole
CID 159767383

Frequently Asked Questions

What is the IUPAC name of 3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine (CID 146391949) is 3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine is c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4nc5c(nc4-n4c6ccccc6c6cc7ccccc7cc64)sc4ccccc45)cccc32)cc1.
What is the InChIKey of 3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is ABCBBKWDBIBXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S/c1-3-18-34(19-4-1)51(35-20-5-2-6-21-35)41-26-12-9-23-37(41)46-39(25-15-27-42(46)51)47-49(53-50-48(52-47)38-24-11-14-29-45(38)55-50)54-43-28-13-10-22-36(43)40-30-32-16-7-8-17-33(32)31-44(40)54/h1-31H.
What are the key properties of 3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine?
3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 717.90 g/mol, XLogP of 13.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 146391949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).