10-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

C27H15ClN4 — CID 164927937

About 10-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

10-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (PubChem CID 164927937) has the molecular formula C27H15ClN4 and a molecular weight of 430.90 g/mol. Its IUPAC name is 10-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 10-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
• PubChem CID: 164927937
• Molecular Formula: C27H15ClN4
• Molecular Weight: 430.90 g/mol
• Exact Mass: 430.10
• IUPAC Name: 10-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
• SMILES: Clc1nc(-c2ccccc2)nc(-c2cc3c4ccccc4n4c5ccccc5c(c2)c34)n1
• InChI: InChI=1S/C27H15ClN4/c28-27-30-25(16-8-2-1-3-9-16)29-26(31-27)17-14-20-18-10-4-6-12-22(18)32-23-13-7-5-11-19(23)21(15-17)24(20)32/h1-15H
• InChIKey: RSMNGSXJFSWXSB-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.90
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 10-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (CID 164927937) is 10-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 10-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 10-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is Clc1nc(-c2ccccc2)nc(-c2cc3c4ccccc4n4c5ccccc5c(c2)c34)n1.

What is the InChIKey of 10-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

The InChIKey is RSMNGSXJFSWXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15ClN4/c28-27-30-25(16-8-2-1-3-9-16)29-26(31-27)17-14-20-18-10-4-6-12-22(18)32-23-13-7-5-11-19(23)21(15-17)24(20)32/h1-15H.

What are the key properties of 10-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

10-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene has a molecular weight of 430.90 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 164927937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).