12-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-propan-2-yl-[1]benzothiolo[2,3-a]carbazole

C36H26N4S — CID 90180539

IUPAC12-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-propan-2-yl-[1]benzothiolo[2,3-a]carbazole
SMILESCC(C)c1cccc2c1sc1c2ccc2c3ccccc3n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C36H26N4S/c1-22(2)25-17-11-18-28-29-21-20-27-26-16-9-10-19-30(26)40(31(27)33(29)41-32(25)28)36-38-34(23-12-5-3-6-13-23)37-35(39-36)24-14-7-4-8-15-24/h3-22H,1-2H3
InChIKeyBAADLRNJONHSDW-UHFFFAOYSA-N
MW546.70 g/mol
LogP9.79
Rot. Bonds4

About 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-propan-2-yl-[1]benzothiolo[2,3-a]carbazole

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-propan-2-yl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 90180539) has the molecular formula C36H26N4S and a molecular weight of 546.70 g/mol. Its IUPAC name is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-propan-2-yl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-propan-2-yl-[1]benzothiolo[2,3-a]carbazole
PubChem CID90180539
Molecular FormulaC36H26N4S
Molecular Weight546.70 g/mol
Exact Mass546.19
IUPAC Name12-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-propan-2-yl-[1]benzothiolo[2,3-a]carbazole
SMILESCC(C)c1cccc2c1sc1c2ccc2c3ccccc3n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C36H26N4S/c1-22(2)25-17-11-18-28-29-21-20-27-26-16-9-10-19-30(26)40(31(27)33(29)41-32(25)28)36-38-34(23-12-5-3-6-13-23)37-35(39-36)24-14-7-4-8-15-24/h3-22H,1-2H3
InChIKeyBAADLRNJONHSDW-UHFFFAOYSA-N
XLogP9.79
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-(3-phenylphenyl)-15-thia-12,18-diazaheptacyclo[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 162701915
12-(3-phenylphenyl)-18-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-15-thia-12,18-diazaheptacyclo[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 162701651
12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylphenyl)-15-thia-12,18-diazaheptacyclo[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 162701882
12-naphthalen-2-yl-18-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-thia-12,18-diazaheptacyclo[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 162701778
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602430
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129141969
12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156554624
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene
CID 122524170
12-(4-phenylphenyl)-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[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 162701777
12-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylphenyl)-15-thia-12,18-diazaheptacyclo[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 162701847
3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 171730115
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;ethane
CID 160718098

Frequently Asked Questions

What is the IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-propan-2-yl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-propan-2-yl-[1]benzothiolo[2,3-a]carbazole (CID 90180539) is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-propan-2-yl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-propan-2-yl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-propan-2-yl-[1]benzothiolo[2,3-a]carbazole is CC(C)c1cccc2c1sc1c2ccc2c3ccccc3n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c21.
What is the InChIKey of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-propan-2-yl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is BAADLRNJONHSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4S/c1-22(2)25-17-11-18-28-29-21-20-27-26-16-9-10-19-30(26)40(31(27)33(29)41-32(25)28)36-38-34(23-12-5-3-6-13-23)37-35(39-36)24-14-7-4-8-15-24/h3-22H,1-2H3.
What are the key properties of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-propan-2-yl-[1]benzothiolo[2,3-a]carbazole?
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-propan-2-yl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 546.70 g/mol, XLogP of 9.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-propan-2-yl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 90180539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).