9-phenyl-13-quinolin-2-yl-24-thia-9,12,14,15-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene

C34H19N5S — CID 137491188

About 9-phenyl-13-quinolin-2-yl-24-thia-9,12,14,15-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene

9-phenyl-13-quinolin-2-yl-24-thia-9,12,14,15-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene (PubChem CID 137491188) has the molecular formula C34H19N5S and a molecular weight of 529.63 g/mol. Its IUPAC name is 9-phenyl-13-quinolin-2-yl-24-thia-9,12,14,15-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene.

Molecular Properties

• Compound Name: 9-phenyl-13-quinolin-2-yl-24-thia-9,12,14,15-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
• PubChem CID: 137491188
• Molecular Formula: C34H19N5S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.14
• IUPAC Name: 9-phenyl-13-quinolin-2-yl-24-thia-9,12,14,15-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
• SMILES: c1ccc(-n2c3ccccc3c3c4sc5ccccc5c4c4nnc(-c5ccc6ccccc6n5)nc4c32)cc1
• InChI: InChI=1S/C34H19N5S/c1-2-11-21(12-3-1)39-26-16-8-5-13-22(26)29-32(39)31-30(28-23-14-6-9-17-27(23)40-33(28)29)37-38-34(36-31)25-19-18-20-10-4-7-15-24(20)35-25/h1-19H
• InChIKey: FBOHBCONTCTEKH-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-13-quinolin-2-yl-24-thia-9,12,14,15-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?

The IUPAC name of 9-phenyl-13-quinolin-2-yl-24-thia-9,12,14,15-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene (CID 137491188) is 9-phenyl-13-quinolin-2-yl-24-thia-9,12,14,15-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene.

What is the SMILES notation for 9-phenyl-13-quinolin-2-yl-24-thia-9,12,14,15-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?

The canonical SMILES for 9-phenyl-13-quinolin-2-yl-24-thia-9,12,14,15-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene is c1ccc(-n2c3ccccc3c3c4sc5ccccc5c4c4nnc(-c5ccc6ccccc6n5)nc4c32)cc1.

What is the InChIKey of 9-phenyl-13-quinolin-2-yl-24-thia-9,12,14,15-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?

The InChIKey is FBOHBCONTCTEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N5S/c1-2-11-21(12-3-1)39-26-16-8-5-13-22(26)29-32(39)31-30(28-23-14-6-9-17-27(23)40-33(28)29)37-38-34(36-31)25-19-18-20-10-4-7-15-24(20)35-25/h1-19H.

What are the key properties of 9-phenyl-13-quinolin-2-yl-24-thia-9,12,14,15-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?

9-phenyl-13-quinolin-2-yl-24-thia-9,12,14,15-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene has a molecular weight of 529.63 g/mol, XLogP of 8.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-13-quinolin-2-yl-24-thia-9,12,14,15-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene is sourced from PubChem (CID 137491188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).