2'-phenyl-4'-pyridin-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-4a,9b-dihydroindeno[1,2-d]pyrimidine]

C40H26N4 — CID 129089911

About 2'-phenyl-4'-pyridin-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-4a,9b-dihydroindeno[1,2-d]pyrimidine]

2'-phenyl-4'-pyridin-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-4a,9b-dihydroindeno[1,2-d]pyrimidine] (PubChem CID 129089911) has the molecular formula C40H26N4 and a molecular weight of 562.68 g/mol. Its IUPAC name is 2'-phenyl-4'-pyridin-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-4a,9b-dihydroindeno[1,2-d]pyrimidine].

Molecular Properties

• Compound Name: 2'-phenyl-4'-pyridin-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-4a,9b-dihydroindeno[1,2-d]pyrimidine]
• PubChem CID: 129089911
• Molecular Formula: C40H26N4
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.22
• IUPAC Name: 2'-phenyl-4'-pyridin-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-4a,9b-dihydroindeno[1,2-d]pyrimidine]
• SMILES: c1ccc(C2=NC3c4ccccc4C4(c5ccccc5-n5c6ccccc6c6cccc4c65)C3C(c3ccncc3)=N2)cc1
• InChI: InChI=1S/C40H26N4/c1-2-11-26(12-3-1)39-42-36(25-21-23-41-24-22-25)35-37(43-39)29-14-4-6-16-30(29)40(35)31-17-7-9-20-34(31)44-33-19-8-5-13-27(33)28-15-10-18-32(40)38(28)44/h1-24,35,37H
• InChIKey: FGCJKTRJPBNEED-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 42.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2'-phenyl-4'-pyridin-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-4a,9b-dihydroindeno[1,2-d]pyrimidine]?

The IUPAC name of 2'-phenyl-4'-pyridin-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-4a,9b-dihydroindeno[1,2-d]pyrimidine] (CID 129089911) is 2'-phenyl-4'-pyridin-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-4a,9b-dihydroindeno[1,2-d]pyrimidine].

What is the SMILES notation for 2'-phenyl-4'-pyridin-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-4a,9b-dihydroindeno[1,2-d]pyrimidine]?

The canonical SMILES for 2'-phenyl-4'-pyridin-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-4a,9b-dihydroindeno[1,2-d]pyrimidine] is c1ccc(C2=NC3c4ccccc4C4(c5ccccc5-n5c6ccccc6c6cccc4c65)C3C(c3ccncc3)=N2)cc1.

What is the InChIKey of 2'-phenyl-4'-pyridin-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-4a,9b-dihydroindeno[1,2-d]pyrimidine]?

The InChIKey is FGCJKTRJPBNEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4/c1-2-11-26(12-3-1)39-42-36(25-21-23-41-24-22-25)35-37(43-39)29-14-4-6-16-30(29)40(35)31-17-7-9-20-34(31)44-33-19-8-5-13-27(33)28-15-10-18-32(40)38(28)44/h1-24,35,37H.

What are the key properties of 2'-phenyl-4'-pyridin-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-4a,9b-dihydroindeno[1,2-d]pyrimidine]?

2'-phenyl-4'-pyridin-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-4a,9b-dihydroindeno[1,2-d]pyrimidine] has a molecular weight of 562.68 g/mol, XLogP of 8.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-phenyl-4'-pyridin-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-4a,9b-dihydroindeno[1,2-d]pyrimidine] is sourced from PubChem (CID 129089911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).