12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole

C27H16N4S — CID 121287149

IUPAC12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-n2c3ccc(-c4ncncn4)cc3c3ccc4sc5ccccc5c4c32)cc1
InChIInChI=1S/C27H16N4S/c1-2-6-18(7-3-1)31-22-12-10-17(27-29-15-28-16-30-27)14-21(22)19-11-13-24-25(26(19)31)20-8-4-5-9-23(20)32-24/h1-16H
InChIKeyTWEMOIMQIAMELQ-UHFFFAOYSA-N
MW428.52 g/mol
LogP7.00
Rot. Bonds2

About 12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole

12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole (PubChem CID 121287149) has the molecular formula C27H16N4S and a molecular weight of 428.52 g/mol. Its IUPAC name is 12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole
PubChem CID121287149
Molecular FormulaC27H16N4S
Molecular Weight428.52 g/mol
Exact Mass428.11
IUPAC Name12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-n2c3ccc(-c4ncncn4)cc3c3ccc4sc5ccccc5c4c32)cc1
InChIInChI=1S/C27H16N4S/c1-2-6-18(7-3-1)31-22-12-10-17(27-29-15-28-16-30-27)14-21(22)19-11-13-24-25(26(19)31)20-8-4-5-9-23(20)32-24/h1-16H
InChIKeyTWEMOIMQIAMELQ-UHFFFAOYSA-N
XLogP7.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-chloro-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 166009350
14-pyrimidin-2-yl-18-(1,3,5-triazin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 155257312
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-phenyl-15-(4-phenylphenyl)-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 144705068
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole
CID 121287146
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole
CID 129292000
12-[3-[4-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-6-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[6-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-2-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 158286176
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823
14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593675

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole (CID 121287149) is 12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole is c1ccc(-n2c3ccc(-c4ncncn4)cc3c3ccc4sc5ccccc5c4c32)cc1.
What is the InChIKey of 12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is TWEMOIMQIAMELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N4S/c1-2-6-18(7-3-1)31-22-12-10-17(27-29-15-28-16-30-27)14-21(22)19-11-13-24-25(26(19)31)20-8-4-5-9-23(20)32-24/h1-16H.
What are the key properties of 12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole?
12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 428.52 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 121287149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).