6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline

C48H29N5S — CID 163432035

IUPAC6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5c4sc4ccccc45)cc3)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1
InChIInChI=1S/C48H29N5S/c1-2-13-31(14-3-1)46-50-47(52-48(51-46)33-15-12-16-34(29-33)53-40-22-9-5-17-35(40)36-18-6-10-23-41(36)53)32-27-25-30(26-28-32)44-45-43(37-19-4-8-21-39(37)49-44)38-20-7-11-24-42(38)54-45/h1-29H
InChIKeyNANGZRWGTVXRRR-UHFFFAOYSA-N
MW707.86 g/mol
LogP12.55
Rot. Bonds5

About 6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline

6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 163432035) has the molecular formula C48H29N5S and a molecular weight of 707.86 g/mol. Its IUPAC name is 6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
PubChem CID163432035
Molecular FormulaC48H29N5S
Molecular Weight707.86 g/mol
Exact Mass707.21
IUPAC Name6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5c4sc4ccccc45)cc3)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1
InChIInChI=1S/C48H29N5S/c1-2-13-31(14-3-1)46-50-47(52-48(51-46)33-15-12-16-34(29-33)53-40-22-9-5-17-35(40)36-18-6-10-23-41(36)53)32-27-25-30(26-28-32)44-45-43(37-19-4-8-21-39(37)49-44)38-20-7-11-24-42(38)54-45/h1-29H
InChIKeyNANGZRWGTVXRRR-UHFFFAOYSA-N
XLogP12.55
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.86
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 162703478
6-[4-[4-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163421871
10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline;10-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 163536774
6-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline
CID 163561168
10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 155018348
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159273511
11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 153111455
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165383238
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
6-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163841629

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline (CID 163432035) is 6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5c4sc4ccccc45)cc3)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1.
What is the InChIKey of 6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is NANGZRWGTVXRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N5S/c1-2-13-31(14-3-1)46-50-47(52-48(51-46)33-15-12-16-34(29-33)53-40-22-9-5-17-35(40)36-18-6-10-23-41(36)53)32-27-25-30(26-28-32)44-45-43(37-19-4-8-21-39(37)49-44)38-20-7-11-24-42(38)54-45/h1-29H.
What are the key properties of 6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 707.86 g/mol, XLogP of 12.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 163432035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).