12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene

C45H28N2O — CID 118488600

About 12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene

12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene (PubChem CID 118488600) has the molecular formula C45H28N2O and a molecular weight of 612.73 g/mol. Its IUPAC name is 12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene.

Molecular Properties

• Compound Name: 12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
• PubChem CID: 118488600
• Molecular Formula: C45H28N2O
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.22
• IUPAC Name: 12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
• SMILES: c1ccc(-c2cc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6oc7ccccc7c6cc54)cc3)cc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C45H28N2O/c1-3-11-30(12-4-1)40-24-34(25-41(46-40)31-13-5-2-6-14-31)29-19-21-35(22-20-29)47-42-26-33-16-8-7-15-32(33)23-37(42)38-28-45-39(27-43(38)47)36-17-9-10-18-44(36)48-45/h1-28H
• InChIKey: RANRIMNIAAIRML-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene?

The IUPAC name of 12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene (CID 118488600) is 12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene.

What is the SMILES notation for 12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene?

The canonical SMILES for 12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene is c1ccc(-c2cc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6oc7ccccc7c6cc54)cc3)cc(-c3ccccc3)n2)cc1.

What is the InChIKey of 12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene?

The InChIKey is RANRIMNIAAIRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2O/c1-3-11-30(12-4-1)40-24-34(25-41(46-40)31-13-5-2-6-14-31)29-19-21-35(22-20-29)47-42-26-33-16-8-7-15-32(33)23-37(42)38-28-45-39(27-43(38)47)36-17-9-10-18-44(36)48-45/h1-28H.

What are the key properties of 12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene?

12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene has a molecular weight of 612.73 g/mol, XLogP of 12.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene is sourced from PubChem (CID 118488600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).