3,3-dimethyl-11-(4-naphthalen-2-yl-6-phenyl-2-pyridinyl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene

C42H30N2 — CID 121322472

About 3,3-dimethyl-11-(4-naphthalen-2-yl-6-phenyl-2-pyridinyl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene

3,3-dimethyl-11-(4-naphthalen-2-yl-6-phenyl-2-pyridinyl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene (PubChem CID 121322472) has the molecular formula C42H30N2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 3,3-dimethyl-11-(4-naphthalen-2-yl-6-phenyl-2-pyridinyl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene.

Molecular Properties

• Compound Name: 3,3-dimethyl-11-(4-naphthalen-2-yl-6-phenyl-2-pyridinyl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
• PubChem CID: 121322472
• Molecular Formula: C42H30N2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.24
• IUPAC Name: 3,3-dimethyl-11-(4-naphthalen-2-yl-6-phenyl-2-pyridinyl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2-c2c1c1c3ccccc3ccc1n2-c1cc(-c2ccc3ccccc3c2)cc(-c2ccccc2)n1
• InChI: InChI=1S/C42H30N2/c1-42(2)35-19-11-10-18-34(35)41-40(42)39-33-17-9-8-13-28(33)22-23-37(39)44(41)38-26-32(25-36(43-38)29-14-4-3-5-15-29)31-21-20-27-12-6-7-16-30(27)24-31/h3-26H,1-2H3
• InChIKey: DPQSMPQYIUPZBE-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-11-(4-naphthalen-2-yl-6-phenyl-2-pyridinyl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?

The IUPAC name of 3,3-dimethyl-11-(4-naphthalen-2-yl-6-phenyl-2-pyridinyl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene (CID 121322472) is 3,3-dimethyl-11-(4-naphthalen-2-yl-6-phenyl-2-pyridinyl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene.

What is the SMILES notation for 3,3-dimethyl-11-(4-naphthalen-2-yl-6-phenyl-2-pyridinyl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?

The canonical SMILES for 3,3-dimethyl-11-(4-naphthalen-2-yl-6-phenyl-2-pyridinyl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene is CC1(C)c2ccccc2-c2c1c1c3ccccc3ccc1n2-c1cc(-c2ccc3ccccc3c2)cc(-c2ccccc2)n1.

What is the InChIKey of 3,3-dimethyl-11-(4-naphthalen-2-yl-6-phenyl-2-pyridinyl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?

The InChIKey is DPQSMPQYIUPZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2/c1-42(2)35-19-11-10-18-34(35)41-40(42)39-33-17-9-8-13-28(33)22-23-37(39)44(41)38-26-32(25-36(43-38)29-14-4-3-5-15-29)31-21-20-27-12-6-7-16-30(27)24-31/h3-26H,1-2H3.

What are the key properties of 3,3-dimethyl-11-(4-naphthalen-2-yl-6-phenyl-2-pyridinyl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?

3,3-dimethyl-11-(4-naphthalen-2-yl-6-phenyl-2-pyridinyl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene has a molecular weight of 562.72 g/mol, XLogP of 10.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-11-(4-naphthalen-2-yl-6-phenyl-2-pyridinyl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene is sourced from PubChem (CID 121322472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).