12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole

C44H33N5S — CID 137067047

IUPAC12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CC(C2=NC(C3=CC=C(n4c5cc(-c6ccccc6)ccc5c5ccc6c7ccccc7sc6c54)NC3)=NC(c3ccccc3)N2)=CCC1
InChIInChI=1S/C44H33N5S/c1-4-12-28(13-5-1)31-20-22-33-35-23-24-36-34-18-10-11-19-38(34)50-41(36)40(35)49(37(33)26-31)39-25-21-32(27-45-39)44-47-42(29-14-6-2-7-15-29)46-43(48-44)30-16-8-3-9-17-30/h1-2,4-8,10-26,42,45H,3,9,27H2,(H,46,47,48)
InChIKeyOJWWKWHQMZIRRE-UHFFFAOYSA-N
MW663.85 g/mol
LogP10.53
Rot. Bonds5

About 12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole

12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 137067047) has the molecular formula C44H33N5S and a molecular weight of 663.85 g/mol. Its IUPAC name is 12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
PubChem CID137067047
Molecular FormulaC44H33N5S
Molecular Weight663.85 g/mol
Exact Mass663.25
IUPAC Name12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CC(C2=NC(C3=CC=C(n4c5cc(-c6ccccc6)ccc5c5ccc6c7ccccc7sc6c54)NC3)=NC(c3ccccc3)N2)=CCC1
InChIInChI=1S/C44H33N5S/c1-4-12-28(13-5-1)31-20-22-33-35-23-24-36-34-18-10-11-19-38(34)50-41(36)40(35)49(37(33)26-31)39-25-21-32(27-45-39)44-47-42(29-14-6-2-7-15-29)46-43(48-44)30-16-8-3-9-17-30/h1-2,4-8,10-26,42,45H,3,9,27H2,(H,46,47,48)
InChIKeyOJWWKWHQMZIRRE-UHFFFAOYSA-N
XLogP10.53
TPSA53.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.85
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

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-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 137162761
12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 163633492
2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
CID 146359317
12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-3-ium-4-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 144943216
2-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-2-yl]carbazole
CID 166736754
2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 163940278
9-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]-2-phenylcarbazole
CID 166961473
9-(4-dibenzothiophen-1-yldibenzothiophen-2-yl)-2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)carbazole
CID 139555389
9-dibenzothiophen-2-yl-2-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,2-dihydro-1,3,5-triazin-4-yl]carbazole
CID 139555379
2-[3-(4-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-9-phenylcarbazole
CID 142504958
9-[4-[6-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-3-(6,7-dihydrodibenzothiophen-4-yl)carbazole
CID 137215423

Frequently Asked Questions

What is the IUPAC name of 12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole (CID 137067047) is 12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole is C1=CC(C2=NC(C3=CC=C(n4c5cc(-c6ccccc6)ccc5c5ccc6c7ccccc7sc6c54)NC3)=NC(c3ccccc3)N2)=CCC1.
What is the InChIKey of 12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is OJWWKWHQMZIRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N5S/c1-4-12-28(13-5-1)31-20-22-33-35-23-24-36-34-18-10-11-19-38(34)50-41(36)40(35)49(37(33)26-31)39-25-21-32(27-45-39)44-47-42(29-14-6-2-7-15-29)46-43(48-44)30-16-8-3-9-17-30/h1-2,4-8,10-26,42,45H,3,9,27H2,(H,46,47,48).
What are the key properties of 12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole?
12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 663.85 g/mol, XLogP of 10.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 137067047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).