5-(4,6-diphenyl-1,3,5-triazin-2-yl)-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole

C33H22N4S — CID 134603800

IUPAC5-(4,6-diphenyl-1,3,5-triazin-2-yl)-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CC2C(c3ccccc3N2c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2sc3ccccc3c21
InChIInChI=1S/C33H22N4S/c1-3-11-21(12-4-1)31-34-32(22-13-5-2-6-14-22)36-33(35-31)37-26-17-9-7-16-25(26)29-27(37)20-19-24-23-15-8-10-18-28(23)38-30(24)29/h1-20,27,29H
InChIKeyAPYHONWSHQFVOG-UHFFFAOYSA-N
MW506.63 g/mol
LogP8.10
Rot. Bonds3

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

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole (PubChem CID 134603800) has the molecular formula C33H22N4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole
PubChem CID134603800
Molecular FormulaC33H22N4S
Molecular Weight506.63 g/mol
Exact Mass506.16
IUPAC Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CC2C(c3ccccc3N2c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2sc3ccccc3c21
InChIInChI=1S/C33H22N4S/c1-3-11-21(12-4-1)31-34-32(22-13-5-2-6-14-22)36-33(35-31)37-26-17-9-7-16-25(26)29-27(37)20-19-24-23-15-8-10-18-28(23)38-30(24)29/h1-20,27,29H
InChIKeyAPYHONWSHQFVOG-UHFFFAOYSA-N
XLogP8.10
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-(4-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163915782
7-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163768793
4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene
CID 163931091
7-[4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163552667
14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163474560
6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[4-(3-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163574280
14-(3-phenylphenyl)-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163865262
9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole
CID 166962394
9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(2-phenylcarbazol-9-yl)-4a,9a-dihydrocarbazol-3-yl]-2-phenylcarbazole
CID 123923868
5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163880546
17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene
CID 130444612
24-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-15-phenyl-10-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2(14),3(11),4,6,8,12,18,20,22,26-undecaene
CID 145268651

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole (CID 134603800) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole is C1=CC2C(c3ccccc3N2c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2sc3ccccc3c21.
What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is APYHONWSHQFVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N4S/c1-3-11-21(12-4-1)31-34-32(22-13-5-2-6-14-22)36-33(35-31)37-26-17-9-7-16-25(26)29-27(37)20-19-24-23-15-8-10-18-28(23)38-30(24)29/h1-20,27,29H.
What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole?
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 506.63 g/mol, XLogP of 8.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 134603800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).