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

C39H28N4S — CID 170129661

IUPAC12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(C2N=C(c3ccccc3-n3c4ccccc4c4ccc5c6ccccc6sc5c43)NC(c3ccccc3)N2)cc1
InChIInChI=1S/C39H28N4S/c1-3-13-25(14-4-1)37-40-38(26-15-5-2-6-16-26)42-39(41-37)31-19-8-11-21-33(31)43-32-20-10-7-17-27(32)29-23-24-30-28-18-9-12-22-34(28)44-36(30)35(29)43/h1-24,37-38,40H,(H,41,42)
InChIKeySQQPYFBOTAMAEA-UHFFFAOYSA-N
MW584.75 g/mol
LogP9.49
Rot. Bonds4

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

12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 170129661) has the molecular formula C39H28N4S and a molecular weight of 584.75 g/mol. Its IUPAC name is 12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID170129661
Molecular FormulaC39H28N4S
Molecular Weight584.75 g/mol
Exact Mass584.20
IUPAC Name12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(C2N=C(c3ccccc3-n3c4ccccc4c4ccc5c6ccccc6sc5c43)NC(c3ccccc3)N2)cc1
InChIInChI=1S/C39H28N4S/c1-3-13-25(14-4-1)37-40-38(26-15-5-2-6-16-26)42-39(41-37)31-19-8-11-21-33(31)43-32-20-10-7-17-27(32)29-23-24-30-28-18-9-12-22-34(28)44-36(30)35(29)43/h1-24,37-38,40H,(H,41,42)
InChIKeySQQPYFBOTAMAEA-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

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Related Compounds

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
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
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
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
12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
CID 145218274
9-dibenzofuran-4-yl-2-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)carbazole
CID 163636411
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
12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165068336
12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165045068
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
12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 129276668

Frequently Asked Questions

What is the IUPAC name of 12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 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) is 12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(C2N=C(c3ccccc3-n3c4ccccc4c4ccc5c6ccccc6sc5c43)NC(c3ccccc3)N2)cc1.
What is the InChIKey of 12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is SQQPYFBOTAMAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N4S/c1-3-13-25(14-4-1)37-40-38(26-15-5-2-6-16-26)42-39(41-37)31-19-8-11-21-33(31)43-32-20-10-7-17-27(32)29-23-24-30-28-18-9-12-22-34(28)44-36(30)35(29)43/h1-24,37-38,40H,(H,41,42).
What are the key properties of 12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-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-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 170129661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).