5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole

C45H27FN4S — CID 170267952

IUPAC5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESFc1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1
InChIInChI=1S/C45H27FN4S/c46-32-17-11-16-30(26-32)36-27-31(45-48-43(28-12-3-1-4-13-28)47-44(49-45)29-14-5-2-6-15-29)22-24-38(36)50-37-20-9-7-19-35(37)41-39(50)25-23-34-33-18-8-10-21-40(33)51-42(34)41/h1-27H
InChIKeyHCRMABCQBKYPIS-UHFFFAOYSA-N
MW674.80 g/mol
LogP12.14
Rot. Bonds5

About 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 170267952) has the molecular formula C45H27FN4S and a molecular weight of 674.80 g/mol. Its IUPAC name is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID170267952
Molecular FormulaC45H27FN4S
Molecular Weight674.80 g/mol
Exact Mass674.19
IUPAC Name5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESFc1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1
InChIInChI=1S/C45H27FN4S/c46-32-17-11-16-30(26-32)36-27-31(45-48-43(28-12-3-1-4-13-28)47-44(49-45)29-14-5-2-6-15-29)22-24-38(36)50-37-20-9-7-19-35(37)41-39(50)25-23-34-33-18-8-10-21-40(33)51-42(34)41/h1-27H
InChIKeyHCRMABCQBKYPIS-UHFFFAOYSA-N
XLogP12.14
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(3-isocyanophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 153432252
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495517
5-[3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-pyridinyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pyridinyl]-[1]benzothiolo[3,2-c]carbazole
CID 146266146
5-[2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-isocyanophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 153432335
9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]-2-dibenzothiophen-4-ylcarbazole;2-dibenzothiophen-4-yl-9-[2-phenyl-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 165033898
4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664858
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-4-(6-phenyldibenzothiophen-1-yl)carbazole
CID 164983690
2-dibenzothiophen-4-yl-9-[2-phenyl-4-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 165032572
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 155785459
9-[2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 153176300
5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 155232338

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 170267952) is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole is Fc1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1.
What is the InChIKey of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is HCRMABCQBKYPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27FN4S/c46-32-17-11-16-30(26-32)36-27-31(45-48-43(28-12-3-1-4-13-28)47-44(49-45)29-14-5-2-6-15-29)22-24-38(36)50-37-20-9-7-19-35(37)41-39(50)25-23-34-33-18-8-10-21-40(33)51-42(34)41/h1-27H.
What are the key properties of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 674.80 g/mol, XLogP of 12.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 170267952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).