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

C40H27N5S — CID 145328141

IUPAC4-[2-[4-(6a,11a-dihydro-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2N=C(c3ccccc3)NC(c3ccc(N4c5ccccc5C5C=c6sc7ccccc7c6=CC54)cc3)=N2)cc1
InChIInChI=1S/C40H27N5S/c41-24-25-14-16-27(17-15-25)39-42-38(26-8-2-1-3-9-26)43-40(44-39)28-18-20-29(21-19-28)45-34-12-6-4-10-30(34)32-23-37-33(22-35(32)45)31-11-5-7-13-36(31)46-37/h1-23,32,35,39H,(H,42,43,44)
InChIKeySRVSJHLJQZKWGZ-UHFFFAOYSA-N
MW609.76 g/mol
LogP7.15
Rot. Bonds4

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

4-[2-[4-(6a,11a-dihydro-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile (PubChem CID 145328141) has the molecular formula C40H27N5S and a molecular weight of 609.76 g/mol. Its IUPAC name is 4-[2-[4-(6a,11a-dihydro-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(6a,11a-dihydro-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
PubChem CID145328141
Molecular FormulaC40H27N5S
Molecular Weight609.76 g/mol
Exact Mass609.20
IUPAC Name4-[2-[4-(6a,11a-dihydro-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2N=C(c3ccccc3)NC(c3ccc(N4c5ccccc5C5C=c6sc7ccccc7c6=CC54)cc3)=N2)cc1
InChIInChI=1S/C40H27N5S/c41-24-25-14-16-27(17-15-25)39-42-38(26-8-2-1-3-9-26)43-40(44-39)28-18-20-29(21-19-28)45-34-12-6-4-10-30(34)32-23-37-33(22-35(32)45)31-11-5-7-13-36(31)46-37/h1-23,32,35,39H,(H,42,43,44)
InChIKeySRVSJHLJQZKWGZ-UHFFFAOYSA-N
XLogP7.15
TPSA63.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.76
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[2-(4-naphthalen-2-ylnaphthalen-2-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
CID 174322964
9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole
CID 166962602
N-[4-[9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-4a,9a-dihydrocarbazol-3-yl]-2-methylphenyl]-N-penta-2,4-dienylnaphthalen-1-amine
CID 123403925
10-[2-(3-carbazol-9-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]triphenylene-2-carbonitrile
CID 139356615
12-[4-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166915678
4-[2-[1-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-2-yl]phenyl]benzonitrile
CID 146646769
5-[4-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 139314510
14-[2-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 174277095
4-[4-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-2-yl]phenyl]benzonitrile
CID 135245304
2-[7-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 155443108
3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole
CID 145085132
3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole
CID 144821309

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(6a,11a-dihydro-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The IUPAC name of 4-[2-[4-(6a,11a-dihydro-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile (CID 145328141) is 4-[2-[4-(6a,11a-dihydro-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(6a,11a-dihydro-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[4-(6a,11a-dihydro-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile is N#Cc1ccc(C2N=C(c3ccccc3)NC(c3ccc(N4c5ccccc5C5C=c6sc7ccccc7c6=CC54)cc3)=N2)cc1.
What is the InChIKey of 4-[2-[4-(6a,11a-dihydro-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The InChIKey is SRVSJHLJQZKWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N5S/c41-24-25-14-16-27(17-15-25)39-42-38(26-8-2-1-3-9-26)43-40(44-39)28-18-20-29(21-19-28)45-34-12-6-4-10-30(34)32-23-37-33(22-35(32)45)31-11-5-7-13-36(31)46-37/h1-23,32,35,39H,(H,42,43,44).
What are the key properties of 4-[2-[4-(6a,11a-dihydro-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
4-[2-[4-(6a,11a-dihydro-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile has a molecular weight of 609.76 g/mol, XLogP of 7.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(6a,11a-dihydro-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile is sourced from PubChem (CID 145328141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).