2-tert-butyl-10-(4-methyl-5-phenyl-2-pyridinyl)-14-(3-phenylphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene

C45H36N4 — CID 165164388

About 2-tert-butyl-10-(4-methyl-5-phenyl-2-pyridinyl)-14-(3-phenylphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene

2-tert-butyl-10-(4-methyl-5-phenyl-2-pyridinyl)-14-(3-phenylphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene (PubChem CID 165164388) has the molecular formula C45H36N4 and a molecular weight of 632.81 g/mol. Its IUPAC name is 2-tert-butyl-10-(4-methyl-5-phenyl-2-pyridinyl)-14-(3-phenylphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 2-tert-butyl-10-(4-methyl-5-phenyl-2-pyridinyl)-14-(3-phenylphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
• PubChem CID: 165164388
• Molecular Formula: C45H36N4
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.29
• IUPAC Name: 2-tert-butyl-10-(4-methyl-5-phenyl-2-pyridinyl)-14-(3-phenylphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
• SMILES: Cc1cc(-n2c3ccccc3c3c(C(C)(C)C)c4c5ccccc5n(-c5cccc(-c6ccccc6)c5)c4nc32)ncc1-c1ccccc1
• InChI: InChI=1S/C45H36N4/c1-29-26-39(46-28-36(29)31-18-9-6-10-19-31)49-38-25-14-12-23-35(38)41-42(45(2,3)4)40-34-22-11-13-24-37(34)48(43(40)47-44(41)49)33-21-15-20-32(27-33)30-16-7-5-8-17-30/h5-28H,1-4H3
• InChIKey: UOVZYEJLOOOWKB-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-10-(4-methyl-5-phenyl-2-pyridinyl)-14-(3-phenylphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?

The IUPAC name of 2-tert-butyl-10-(4-methyl-5-phenyl-2-pyridinyl)-14-(3-phenylphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene (CID 165164388) is 2-tert-butyl-10-(4-methyl-5-phenyl-2-pyridinyl)-14-(3-phenylphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene.

What is the SMILES notation for 2-tert-butyl-10-(4-methyl-5-phenyl-2-pyridinyl)-14-(3-phenylphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?

The canonical SMILES for 2-tert-butyl-10-(4-methyl-5-phenyl-2-pyridinyl)-14-(3-phenylphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene is Cc1cc(-n2c3ccccc3c3c(C(C)(C)C)c4c5ccccc5n(-c5cccc(-c6ccccc6)c5)c4nc32)ncc1-c1ccccc1.

What is the InChIKey of 2-tert-butyl-10-(4-methyl-5-phenyl-2-pyridinyl)-14-(3-phenylphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?

The InChIKey is UOVZYEJLOOOWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N4/c1-29-26-39(46-28-36(29)31-18-9-6-10-19-31)49-38-25-14-12-23-35(38)41-42(45(2,3)4)40-34-22-11-13-24-37(34)48(43(40)47-44(41)49)33-21-15-20-32(27-33)30-16-7-5-8-17-30/h5-28H,1-4H3.

What are the key properties of 2-tert-butyl-10-(4-methyl-5-phenyl-2-pyridinyl)-14-(3-phenylphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?

2-tert-butyl-10-(4-methyl-5-phenyl-2-pyridinyl)-14-(3-phenylphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene has a molecular weight of 632.81 g/mol, XLogP of 11.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-10-(4-methyl-5-phenyl-2-pyridinyl)-14-(3-phenylphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene is sourced from PubChem (CID 165164388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).