21,21-dimethyl-10-phenyl-14-(6-phenyl-2-pyridinyl)-10,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C37H28N4 — CID 165164271

About 21,21-dimethyl-10-phenyl-14-(6-phenyl-2-pyridinyl)-10,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

21,21-dimethyl-10-phenyl-14-(6-phenyl-2-pyridinyl)-10,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 165164271) has the molecular formula C37H28N4 and a molecular weight of 528.66 g/mol. Its IUPAC name is 21,21-dimethyl-10-phenyl-14-(6-phenyl-2-pyridinyl)-10,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 21,21-dimethyl-10-phenyl-14-(6-phenyl-2-pyridinyl)-10,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• PubChem CID: 165164271
• Molecular Formula: C37H28N4
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.23
• IUPAC Name: 21,21-dimethyl-10-phenyl-14-(6-phenyl-2-pyridinyl)-10,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2N(c2cccc(-c3ccccc3)n2)c2nc3c(cc21)c1ccccc1n3-c1ccccc1
• InChI: InChI=1S/C37H28N4/c1-37(2)29-19-10-12-22-33(29)41(34-23-13-20-31(38-34)25-14-5-3-6-15-25)36-30(37)24-28-27-18-9-11-21-32(27)40(35(28)39-36)26-16-7-4-8-17-26/h3-24H,1-2H3
• InChIKey: CLVPNRPDANWLHF-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-10-phenyl-14-(6-phenyl-2-pyridinyl)-10,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The IUPAC name of 21,21-dimethyl-10-phenyl-14-(6-phenyl-2-pyridinyl)-10,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 165164271) is 21,21-dimethyl-10-phenyl-14-(6-phenyl-2-pyridinyl)-10,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

What is the SMILES notation for 21,21-dimethyl-10-phenyl-14-(6-phenyl-2-pyridinyl)-10,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The canonical SMILES for 21,21-dimethyl-10-phenyl-14-(6-phenyl-2-pyridinyl)-10,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is CC1(C)c2ccccc2N(c2cccc(-c3ccccc3)n2)c2nc3c(cc21)c1ccccc1n3-c1ccccc1.

What is the InChIKey of 21,21-dimethyl-10-phenyl-14-(6-phenyl-2-pyridinyl)-10,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The InChIKey is CLVPNRPDANWLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N4/c1-37(2)29-19-10-12-22-33(29)41(34-23-13-20-31(38-34)25-14-5-3-6-15-25)36-30(37)24-28-27-18-9-11-21-32(27)40(35(28)39-36)26-16-7-4-8-17-26/h3-24H,1-2H3.

What are the key properties of 21,21-dimethyl-10-phenyl-14-(6-phenyl-2-pyridinyl)-10,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

21,21-dimethyl-10-phenyl-14-(6-phenyl-2-pyridinyl)-10,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 528.66 g/mol, XLogP of 9.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-dimethyl-10-phenyl-14-(6-phenyl-2-pyridinyl)-10,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 165164271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).