3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole

C57H35N5S — CID 163774507

IUPAC3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5cc6c(cc5n(-c5ccccc5)c4c3)sc3cc(-c4ccc(-n5c7ccccc7c7ccccc75)cc4)ccc36)n2)cc1
InChIInChI=1S/C57H35N5S/c1-4-14-37(15-5-1)55-58-56(38-16-6-2-7-17-38)60-57(59-55)40-27-30-45-47-34-48-46-31-26-39(33-53(46)63-54(48)35-52(47)62(51(45)32-40)41-18-8-3-9-19-41)36-24-28-42(29-25-36)61-49-22-12-10-20-43(49)44-21-11-13-23-50(44)61/h1-35H
InChIKeyMJGDRHAZGWZEPN-UHFFFAOYSA-N
MW822.01 g/mol
LogP15.10
Rot. Bonds6

About 3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole

3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole (PubChem CID 163774507) has the molecular formula C57H35N5S and a molecular weight of 822.01 g/mol. Its IUPAC name is 3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
PubChem CID163774507
Molecular FormulaC57H35N5S
Molecular Weight822.01 g/mol
Exact Mass821.26
IUPAC Name3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5cc6c(cc5n(-c5ccccc5)c4c3)sc3cc(-c4ccc(-n5c7ccccc7c7ccccc75)cc4)ccc36)n2)cc1
InChIInChI=1S/C57H35N5S/c1-4-14-37(15-5-1)55-58-56(38-16-6-2-7-17-38)60-57(59-55)40-27-30-45-47-34-48-46-31-26-39(33-53(46)63-54(48)35-52(47)62(51(45)32-40)41-18-8-3-9-19-41)36-24-28-42(29-25-36)61-49-22-12-10-20-43(49)44-21-11-13-23-50(44)61/h1-35H
InChIKeyMJGDRHAZGWZEPN-UHFFFAOYSA-N
XLogP15.10
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.01
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenylcarbazole
CID 154624436
2-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 118154600
6-dibenzothiophen-3-yl-9-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 162705058
9-[7-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenylcarbazole
CID 174170365
9-(4-dibenzothiophen-2-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438054
6-dibenzothiophen-3-yl-9-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 162705083
7-[4-[4-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 126630835
9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole
CID 166953184
9-carbazol-9-yl-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 155006788
2-carbazol-9-yl-9-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylcarbazole
CID 146179575
11-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 134168992
9-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-3-phenylcarbazole
CID 154624627

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole (CID 163774507) is 3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5cc6c(cc5n(-c5ccccc5)c4c3)sc3cc(-c4ccc(-n5c7ccccc7c7ccccc75)cc4)ccc36)n2)cc1.
What is the InChIKey of 3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is MJGDRHAZGWZEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5S/c1-4-14-37(15-5-1)55-58-56(38-16-6-2-7-17-38)60-57(59-55)40-27-30-45-47-34-48-46-31-26-39(33-53(46)63-54(48)35-52(47)62(51(45)32-40)41-18-8-3-9-19-41)36-24-28-42(29-25-36)61-49-22-12-10-20-43(49)44-21-11-13-23-50(44)61/h1-35H.
What are the key properties of 3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole?
3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 822.01 g/mol, XLogP of 15.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 163774507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).