12-[(4S)-4-methyl-4,6-diphenyl-1,3,5-triazinan-2-yl]-[1]benzothiolo[2,3-a]carbazole

C34H28N4S — CID 144963819

IUPAC12-[(4S)-4-methyl-4,6-diphenyl-1,3,5-triazinan-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESC[C@]1(c2ccccc2)NC(c2ccccc2)NC(n2c3ccccc3c3ccc4c5ccccc5sc4c32)N1
InChIInChI=1S/C34H28N4S/c1-34(23-14-6-3-7-15-23)36-32(22-12-4-2-5-13-22)35-33(37-34)38-28-18-10-8-16-24(28)26-20-21-27-25-17-9-11-19-29(25)39-31(27)30(26)38/h2-21,32-33,35-37H,1H3/t32?,33?,34-/m0/s1
InChIKeyOCNUYKOLHUVQTE-PZIMRNDGSA-N
MW524.69 g/mol
LogP7.97
Rot. Bonds3

About 12-[(4S)-4-methyl-4,6-diphenyl-1,3,5-triazinan-2-yl]-[1]benzothiolo[2,3-a]carbazole

12-[(4S)-4-methyl-4,6-diphenyl-1,3,5-triazinan-2-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 144963819) has the molecular formula C34H28N4S and a molecular weight of 524.69 g/mol. Its IUPAC name is 12-[(4S)-4-methyl-4,6-diphenyl-1,3,5-triazinan-2-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[(4S)-4-methyl-4,6-diphenyl-1,3,5-triazinan-2-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID144963819
Molecular FormulaC34H28N4S
Molecular Weight524.69 g/mol
Exact Mass524.20
IUPAC Name12-[(4S)-4-methyl-4,6-diphenyl-1,3,5-triazinan-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESC[C@]1(c2ccccc2)NC(c2ccccc2)NC(n2c3ccccc3c3ccc4c5ccccc5sc4c32)N1
InChIInChI=1S/C34H28N4S/c1-34(23-14-6-3-7-15-23)36-32(22-12-4-2-5-13-22)35-33(37-34)38-28-18-10-8-16-24(28)26-20-21-27-25-17-9-11-19-29(25)39-31(27)30(26)38/h2-21,32-33,35-37H,1H3/t32?,33?,34-/m0/s1
InChIKeyOCNUYKOLHUVQTE-PZIMRNDGSA-N
XLogP7.97
TPSA41.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

12-[5-(5-phenyl-1,2,4-triazolidin-3-yl)-2H-pyrrol-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 145190443
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
12-iodo-[1]benzothiolo[2,3-a]carbazole
CID 126517535
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
12-(4-phenyl-1,2-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 163718010
15-methyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 134472332
12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 129276668
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-ethyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242724
9-dibenzofuran-3-yl-3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinan-2-yl)carbazole
CID 163880691
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
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017

Frequently Asked Questions

What is the IUPAC name of 12-[(4S)-4-methyl-4,6-diphenyl-1,3,5-triazinan-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[(4S)-4-methyl-4,6-diphenyl-1,3,5-triazinan-2-yl]-[1]benzothiolo[2,3-a]carbazole (CID 144963819) is 12-[(4S)-4-methyl-4,6-diphenyl-1,3,5-triazinan-2-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[(4S)-4-methyl-4,6-diphenyl-1,3,5-triazinan-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[(4S)-4-methyl-4,6-diphenyl-1,3,5-triazinan-2-yl]-[1]benzothiolo[2,3-a]carbazole is C[C@]1(c2ccccc2)NC(c2ccccc2)NC(n2c3ccccc3c3ccc4c5ccccc5sc4c32)N1.
What is the InChIKey of 12-[(4S)-4-methyl-4,6-diphenyl-1,3,5-triazinan-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is OCNUYKOLHUVQTE-PZIMRNDGSA-N. The full InChI is InChI=1S/C34H28N4S/c1-34(23-14-6-3-7-15-23)36-32(22-12-4-2-5-13-22)35-33(37-34)38-28-18-10-8-16-24(28)26-20-21-27-25-17-9-11-19-29(25)39-31(27)30(26)38/h2-21,32-33,35-37H,1H3/t32?,33?,34-/m0/s1.
What are the key properties of 12-[(4S)-4-methyl-4,6-diphenyl-1,3,5-triazinan-2-yl]-[1]benzothiolo[2,3-a]carbazole?
12-[(4S)-4-methyl-4,6-diphenyl-1,3,5-triazinan-2-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 524.69 g/mol, XLogP of 7.97, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4S)-4-methyl-4,6-diphenyl-1,3,5-triazinan-2-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 144963819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).