12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole

C39H28N4S — CID 145085099

IUPAC12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(C2=NC(c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3)NC(c3ccccc3)N2)cc1
InChIInChI=1S/C39H28N4S/c1-3-12-25(13-4-1)37-40-38(26-14-5-2-6-15-26)42-39(41-37)27-16-11-17-28(24-27)43-33-20-9-7-18-29(33)31-22-23-32-30-19-8-10-21-34(30)44-36(32)35(31)43/h1-24,37,39,41H,(H,40,42)
InChIKeyJFUGWSCRKHMPRK-UHFFFAOYSA-N
MW584.75 g/mol
LogP9.49
Rot. Bonds4

About 12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole

12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 145085099) has the molecular formula C39H28N4S and a molecular weight of 584.75 g/mol. Its IUPAC name is 12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID145085099
Molecular FormulaC39H28N4S
Molecular Weight584.75 g/mol
Exact Mass584.20
IUPAC Name12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(C2=NC(c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3)NC(c3ccccc3)N2)cc1
InChIInChI=1S/C39H28N4S/c1-3-12-25(13-4-1)37-40-38(26-14-5-2-6-15-26)42-39(41-37)27-16-11-17-28(24-27)43-33-20-9-7-18-29(33)31-22-23-32-30-19-8-10-21-34(30)44-36(32)35(31)43/h1-24,37,39,41H,(H,40,42)
InChIKeyJFUGWSCRKHMPRK-UHFFFAOYSA-N
XLogP9.49
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole 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

12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 170129661
24-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 145080034
9-[3-[6-[4-(3-phenylphenyl)phenyl]-2-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]phenyl]carbazole
CID 126628162
12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166961184
3-[9-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90132067
9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole
CID 163513033
15-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-18-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 126677996
9-[8-[8-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)dibenzothiophen-4-yl]dibenzothiophen-3-yl]carbazole
CID 166962316
5-[3-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 145085378
9-[8-[6-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-2-yl]carbazole
CID 166962389
9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole
CID 163869835
3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]carbazole
CID 145064186

Frequently Asked Questions

What is the IUPAC name of 12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 145085099) is 12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(C2=NC(c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3)NC(c3ccccc3)N2)cc1.
What is the InChIKey of 12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is JFUGWSCRKHMPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N4S/c1-3-12-25(13-4-1)37-40-38(26-14-5-2-6-15-26)42-39(41-37)27-16-11-17-28(24-27)43-33-20-9-7-18-29(33)31-22-23-32-30-19-8-10-21-34(30)44-36(32)35(31)43/h1-24,37,39,41H,(H,40,42).
What are the key properties of 12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 584.75 g/mol, XLogP of 9.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 145085099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).