10-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

C36H30N4 — CID 163537733

About 10-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

10-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (PubChem CID 163537733) has the molecular formula C36H30N4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 10-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 10-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
• PubChem CID: 163537733
• Molecular Formula: C36H30N4
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.25
• IUPAC Name: 10-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
• SMILES: CC(C)c1cccc(C(C)C)c1-[n+]1[c-]n(-c2cc3c4ccccc4n4c5ccccc5c(c2)c34)c2ccncc21
• InChI: InChI=1S/C36H30N4/c1-22(2)25-12-9-13-26(23(3)4)35(25)39-21-38(33-16-17-37-20-34(33)39)24-18-29-27-10-5-7-14-31(27)40-32-15-8-6-11-28(32)30(19-24)36(29)40/h5-20,22-23H,1-4H3
• InChIKey: BCFWEBPMHRZQGE-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 26.11 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 10-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (CID 163537733) is 10-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 10-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 10-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is CC(C)c1cccc(C(C)C)c1-[n+]1[c-]n(-c2cc3c4ccccc4n4c5ccccc5c(c2)c34)c2ccncc21.

What is the InChIKey of 10-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

The InChIKey is BCFWEBPMHRZQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4/c1-22(2)25-12-9-13-26(23(3)4)35(25)39-21-38(33-16-17-37-20-34(33)39)24-18-29-27-10-5-7-14-31(27)40-32-15-8-6-11-28(32)30(19-24)36(29)40/h5-20,22-23H,1-4H3.

What are the key properties of 10-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

10-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene has a molecular weight of 518.66 g/mol, XLogP of 8.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 163537733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).