10-(4-tert-butyl-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-carbonitrile

C39H29N5 — CID 165164108

About 10-(4-tert-butyl-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-carbonitrile

10-(4-tert-butyl-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-carbonitrile (PubChem CID 165164108) has the molecular formula C39H29N5 and a molecular weight of 567.70 g/mol. Its IUPAC name is 10-(4-tert-butyl-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-carbonitrile.

Molecular Properties

• Compound Name: 10-(4-tert-butyl-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-carbonitrile
• PubChem CID: 165164108
• Molecular Formula: C39H29N5
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.24
• IUPAC Name: 10-(4-tert-butyl-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-carbonitrile
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3c(C#N)c4c5ccccc5n(-c5cccc(-c6ccccc6)c5)c4nc32)c1
• InChI: InChI=1S/C39H29N5/c1-39(2,3)27-20-21-41-34(23-27)44-33-19-10-8-17-30(33)36-31(24-40)35-29-16-7-9-18-32(29)43(37(35)42-38(36)44)28-15-11-14-26(22-28)25-12-5-4-6-13-25/h4-23H,1-3H3
• InChIKey: QFEOJXDDTYMHRB-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 59.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butyl-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-carbonitrile?

The IUPAC name of 10-(4-tert-butyl-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-carbonitrile (CID 165164108) is 10-(4-tert-butyl-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-carbonitrile.

What is the SMILES notation for 10-(4-tert-butyl-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-carbonitrile?

The canonical SMILES for 10-(4-tert-butyl-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-carbonitrile is CC(C)(C)c1ccnc(-n2c3ccccc3c3c(C#N)c4c5ccccc5n(-c5cccc(-c6ccccc6)c5)c4nc32)c1.

What is the InChIKey of 10-(4-tert-butyl-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-carbonitrile?

The InChIKey is QFEOJXDDTYMHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N5/c1-39(2,3)27-20-21-41-34(23-27)44-33-19-10-8-17-30(33)36-31(24-40)35-29-16-7-9-18-32(29)43(37(35)42-38(36)44)28-15-11-14-26(22-28)25-12-5-4-6-13-25/h4-23H,1-3H3.

What are the key properties of 10-(4-tert-butyl-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-carbonitrile?

10-(4-tert-butyl-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-carbonitrile has a molecular weight of 567.70 g/mol, XLogP of 9.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-tert-butyl-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-carbonitrile is sourced from PubChem (CID 165164108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).