3'-methyl-2',4'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-4H-indeno[2,1-d]pyrimidine]

C42H29N3 — CID 129089894

About 3'-methyl-2',4'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-4H-indeno[2,1-d]pyrimidine]

3'-methyl-2',4'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-4H-indeno[2,1-d]pyrimidine] (PubChem CID 129089894) has the molecular formula C42H29N3 and a molecular weight of 575.72 g/mol. Its IUPAC name is 3'-methyl-2',4'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-4H-indeno[2,1-d]pyrimidine].

Molecular Properties

• Compound Name: 3'-methyl-2',4'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-4H-indeno[2,1-d]pyrimidine]
• PubChem CID: 129089894
• Molecular Formula: C42H29N3
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.24
• IUPAC Name: 3'-methyl-2',4'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-4H-indeno[2,1-d]pyrimidine]
• SMILES: CN1C(c2ccccc2)=NC2=C(c3ccccc3C23c2ccccc2-n2c4ccccc4c4cccc3c42)C1c1ccccc1
• InChI: InChI=1S/C42H29N3/c1-44-38(27-15-4-2-5-16-27)37-31-20-8-10-22-32(31)42(40(37)43-41(44)28-17-6-3-7-18-28)33-23-11-13-26-36(33)45-35-25-12-9-19-29(35)30-21-14-24-34(42)39(30)45/h2-26,38H,1H3
• InChIKey: VZAVHIVROVVUFL-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 20.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3'-methyl-2',4'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-4H-indeno[2,1-d]pyrimidine]?

The IUPAC name of 3'-methyl-2',4'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-4H-indeno[2,1-d]pyrimidine] (CID 129089894) is 3'-methyl-2',4'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-4H-indeno[2,1-d]pyrimidine].

What is the SMILES notation for 3'-methyl-2',4'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-4H-indeno[2,1-d]pyrimidine]?

The canonical SMILES for 3'-methyl-2',4'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-4H-indeno[2,1-d]pyrimidine] is CN1C(c2ccccc2)=NC2=C(c3ccccc3C23c2ccccc2-n2c4ccccc4c4cccc3c42)C1c1ccccc1.

What is the InChIKey of 3'-methyl-2',4'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-4H-indeno[2,1-d]pyrimidine]?

The InChIKey is VZAVHIVROVVUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3/c1-44-38(27-15-4-2-5-16-27)37-31-20-8-10-22-32(31)42(40(37)43-41(44)28-17-6-3-7-18-28)33-23-11-13-26-36(33)45-35-25-12-9-19-29(35)30-21-14-24-34(42)39(30)45/h2-26,38H,1H3.

What are the key properties of 3'-methyl-2',4'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-4H-indeno[2,1-d]pyrimidine]?

3'-methyl-2',4'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-4H-indeno[2,1-d]pyrimidine] has a molecular weight of 575.72 g/mol, XLogP of 9.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-methyl-2',4'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-4H-indeno[2,1-d]pyrimidine] is sourced from PubChem (CID 129089894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).