6,12-diphenyl-4-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C36H22N4S — CID 162775092

IUPAC6,12-diphenyl-4-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-c2cnc3sc4c(-c5ccccc5)nc(-c5ccc(-c6ccc7ccccc7n6)cc5)nc4c3c2)cc1
InChIInChI=1S/C36H22N4S/c1-3-9-23(10-4-1)28-21-29-33-34(41-36(29)37-22-28)32(26-12-5-2-6-13-26)39-35(40-33)27-17-15-25(16-18-27)31-20-19-24-11-7-8-14-30(24)38-31/h1-22H
InChIKeyKMIMKWBBLVCDDQ-UHFFFAOYSA-N
MW542.67 g/mol
LogP9.46
Rot. Bonds4

About 6,12-diphenyl-4-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

6,12-diphenyl-4-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 162775092) has the molecular formula C36H22N4S and a molecular weight of 542.67 g/mol. Its IUPAC name is 6,12-diphenyl-4-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name6,12-diphenyl-4-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID162775092
Molecular FormulaC36H22N4S
Molecular Weight542.67 g/mol
Exact Mass542.16
IUPAC Name6,12-diphenyl-4-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-c2cnc3sc4c(-c5ccccc5)nc(-c5ccc(-c6ccc7ccccc7n6)cc5)nc4c3c2)cc1
InChIInChI=1S/C36H22N4S/c1-3-9-23(10-4-1)28-21-29-33-34(41-36(29)37-22-28)32(26-12-5-2-6-13-26)39-35(40-33)27-17-15-25(16-18-27)31-20-19-24-11-7-8-14-30(24)38-31/h1-22H
InChIKeyKMIMKWBBLVCDDQ-UHFFFAOYSA-N
XLogP9.46
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,12-diphenyl-4-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,12-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 162774904
4-naphthalen-2-yl-6-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 162775091
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-2-yl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 162775049
4-anthracen-2-yl-12-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;12-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-4-naphthalen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4,6-diphenyl-12-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 163595386
4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,12-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 162774875
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 162774710
12-phenyl-6-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 162774814
2-[4-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210482
4-naphthalen-2-yl-6-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 162774774
6-phenyl-4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 162774975
2-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]quinoline
CID 129265578
2-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]anthracen-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158664399

Frequently Asked Questions

What is the IUPAC name of 6,12-diphenyl-4-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 6,12-diphenyl-4-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 162775092) is 6,12-diphenyl-4-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 6,12-diphenyl-4-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 6,12-diphenyl-4-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc(-c2cnc3sc4c(-c5ccccc5)nc(-c5ccc(-c6ccc7ccccc7n6)cc5)nc4c3c2)cc1.
What is the InChIKey of 6,12-diphenyl-4-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is KMIMKWBBLVCDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4S/c1-3-9-23(10-4-1)28-21-29-33-34(41-36(29)37-22-28)32(26-12-5-2-6-13-26)39-35(40-33)27-17-15-25(16-18-27)31-20-19-24-11-7-8-14-30(24)38-31/h1-22H.
What are the key properties of 6,12-diphenyl-4-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
6,12-diphenyl-4-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 542.67 g/mol, XLogP of 9.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-diphenyl-4-(4-quinolin-2-ylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 162775092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).