16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene

C42H27N3 — CID 152875152

About 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene

16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene (PubChem CID 152875152) has the molecular formula C42H27N3 and a molecular weight of 573.70 g/mol. Its IUPAC name is 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene.

Molecular Properties

• Compound Name: 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
• PubChem CID: 152875152
• Molecular Formula: C42H27N3
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.22
• IUPAC Name: 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c(-c4ccccc4)c4c5c(cccc53)-c3ccccc3-c3ccccc3-4)n2)cc1
• InChI: InChI=1S/C42H27N3/c1-4-15-28(16-5-1)36-27-37(29-17-6-2-7-18-29)44-42(43-36)45-38-26-14-25-34-32-22-11-10-21-31(32)33-23-12-13-24-35(33)40(39(34)38)41(45)30-19-8-3-9-20-30/h1-27H
• InChIKey: UAEJJDRNUYJCSG-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?

The IUPAC name of 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene (CID 152875152) is 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene.

What is the SMILES notation for 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?

The canonical SMILES for 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c(-c4ccccc4)c4c5c(cccc53)-c3ccccc3-c3ccccc3-4)n2)cc1.

What is the InChIKey of 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?

The InChIKey is UAEJJDRNUYJCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3/c1-4-15-28(16-5-1)36-27-37(29-17-6-2-7-18-29)44-42(43-36)45-38-26-14-25-34-32-22-11-10-21-31(32)33-23-12-13-24-35(33)40(39(34)38)41(45)30-19-8-3-9-20-30/h1-27H.

What are the key properties of 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?

16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene has a molecular weight of 573.70 g/mol, XLogP of 10.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene is sourced from PubChem (CID 152875152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).