4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile

C40H29N5S — CID 145085176

IUPAC4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile
SMILESN#Cc1ccc(C2NC(c3ccccc3)NC(c3cccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c3)N2)cc1
InChIInChI=1S/C40H29N5S/c41-24-25-17-19-27(20-18-25)39-42-38(26-9-2-1-3-10-26)43-40(44-39)28-11-8-12-29(21-28)45-34-15-6-4-13-30(34)32-23-37-33(22-35(32)45)31-14-5-7-16-36(31)46-37/h1-23,38-40,42-44H
InChIKeyDWNIXNBRRHUBQK-UHFFFAOYSA-N
MW611.77 g/mol
LogP9.20
Rot. Bonds4

About 4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile

4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile (PubChem CID 145085176) has the molecular formula C40H29N5S and a molecular weight of 611.77 g/mol. Its IUPAC name is 4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile
PubChem CID145085176
Molecular FormulaC40H29N5S
Molecular Weight611.77 g/mol
Exact Mass611.21
IUPAC Name4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile
SMILESN#Cc1ccc(C2NC(c3ccccc3)NC(c3cccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c3)N2)cc1
InChIInChI=1S/C40H29N5S/c41-24-25-17-19-27(20-18-25)39-42-38(26-9-2-1-3-10-26)43-40(44-39)28-11-8-12-29(21-28)45-34-15-6-4-13-30(34)32-23-37-33(22-35(32)45)31-14-5-7-16-36(31)46-37/h1-23,38-40,42-44H
InChIKeyDWNIXNBRRHUBQK-UHFFFAOYSA-N
XLogP9.20
TPSA64.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 163885419
7-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 118503110
9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 140823139
7-[3-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193311
7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole
CID 89472332
4-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
CID 122576052
4-[3-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-9-yl]benzonitrile
CID 122576030
11-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-b]carbazole
CID 118502879
4-(3-carbazol-9-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 126610460
5-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 166588030
9-dibenzofuran-3-yl-3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinan-2-yl)carbazole
CID 163880691
5-(4-dibenzothiophen-3-ylphenyl)-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 171414679

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile?
The IUPAC name of 4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile (CID 145085176) is 4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile is N#Cc1ccc(C2NC(c3ccccc3)NC(c3cccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c3)N2)cc1.
What is the InChIKey of 4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile?
The InChIKey is DWNIXNBRRHUBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N5S/c41-24-25-17-19-27(20-18-25)39-42-38(26-9-2-1-3-10-26)43-40(44-39)28-11-8-12-29(21-28)45-34-15-6-4-13-30(34)32-23-37-33(22-35(32)45)31-14-5-7-16-36(31)46-37/h1-23,38-40,42-44H.
What are the key properties of 4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile?
4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile has a molecular weight of 611.77 g/mol, XLogP of 9.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile is sourced from PubChem (CID 145085176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).