3'-[(1Z)-buta-1,3-dienyl]-2'-methyl-1',2-diphenyl-4-pyridin-3-ylspiro[indeno[1,2-d]pyrimidine-5,4'-quinoline]

C41H30N4 — CID 129089763

About 3'-[(1Z)-buta-1,3-dienyl]-2'-methyl-1',2-diphenyl-4-pyridin-3-ylspiro[indeno[1,2-d]pyrimidine-5,4'-quinoline]

3'-[(1Z)-buta-1,3-dienyl]-2'-methyl-1',2-diphenyl-4-pyridin-3-ylspiro[indeno[1,2-d]pyrimidine-5,4'-quinoline] (PubChem CID 129089763) has the molecular formula C41H30N4 and a molecular weight of 578.72 g/mol. Its IUPAC name is 3'-[(1Z)-buta-1,3-dienyl]-2'-methyl-1',2-diphenyl-4-pyridin-3-ylspiro[indeno[1,2-d]pyrimidine-5,4'-quinoline].

Molecular Properties

• Compound Name: 3'-[(1Z)-buta-1,3-dienyl]-2'-methyl-1',2-diphenyl-4-pyridin-3-ylspiro[indeno[1,2-d]pyrimidine-5,4'-quinoline]
• PubChem CID: 129089763
• Molecular Formula: C41H30N4
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.25
• IUPAC Name: 3'-[(1Z)-buta-1,3-dienyl]-2'-methyl-1',2-diphenyl-4-pyridin-3-ylspiro[indeno[1,2-d]pyrimidine-5,4'-quinoline]
• SMILES: C=C/C=C\C1=C(C)N(c2ccccc2)c2ccccc2C12c1ccccc1-c1nc(-c3ccccc3)nc(-c3cccnc3)c12
• InChI: InChI=1S/C41H30N4/c1-3-4-22-33-28(2)45(31-19-9-6-10-20-31)36-25-14-13-24-35(36)41(33)34-23-12-11-21-32(34)39-37(41)38(30-18-15-26-42-27-30)43-40(44-39)29-16-7-5-8-17-29/h3-27H,1H2,2H3/b22-4-
• InChIKey: MFQZPUZXFQQCCY-OZDWGKQUSA-N
• XLogP: 9.69
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3'-[(1Z)-buta-1,3-dienyl]-2'-methyl-1',2-diphenyl-4-pyridin-3-ylspiro[indeno[1,2-d]pyrimidine-5,4'-quinoline]?

The IUPAC name of 3'-[(1Z)-buta-1,3-dienyl]-2'-methyl-1',2-diphenyl-4-pyridin-3-ylspiro[indeno[1,2-d]pyrimidine-5,4'-quinoline] (CID 129089763) is 3'-[(1Z)-buta-1,3-dienyl]-2'-methyl-1',2-diphenyl-4-pyridin-3-ylspiro[indeno[1,2-d]pyrimidine-5,4'-quinoline].

What is the SMILES notation for 3'-[(1Z)-buta-1,3-dienyl]-2'-methyl-1',2-diphenyl-4-pyridin-3-ylspiro[indeno[1,2-d]pyrimidine-5,4'-quinoline]?

The canonical SMILES for 3'-[(1Z)-buta-1,3-dienyl]-2'-methyl-1',2-diphenyl-4-pyridin-3-ylspiro[indeno[1,2-d]pyrimidine-5,4'-quinoline] is C=C/C=C\C1=C(C)N(c2ccccc2)c2ccccc2C12c1ccccc1-c1nc(-c3ccccc3)nc(-c3cccnc3)c12.

What is the InChIKey of 3'-[(1Z)-buta-1,3-dienyl]-2'-methyl-1',2-diphenyl-4-pyridin-3-ylspiro[indeno[1,2-d]pyrimidine-5,4'-quinoline]?

The InChIKey is MFQZPUZXFQQCCY-OZDWGKQUSA-N. The full InChI is InChI=1S/C41H30N4/c1-3-4-22-33-28(2)45(31-19-9-6-10-20-31)36-25-14-13-24-35(36)41(33)34-23-12-11-21-32(34)39-37(41)38(30-18-15-26-42-27-30)43-40(44-39)29-16-7-5-8-17-29/h3-27H,1H2,2H3/b22-4-.

What are the key properties of 3'-[(1Z)-buta-1,3-dienyl]-2'-methyl-1',2-diphenyl-4-pyridin-3-ylspiro[indeno[1,2-d]pyrimidine-5,4'-quinoline]?

3'-[(1Z)-buta-1,3-dienyl]-2'-methyl-1',2-diphenyl-4-pyridin-3-ylspiro[indeno[1,2-d]pyrimidine-5,4'-quinoline] has a molecular weight of 578.72 g/mol, XLogP of 9.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[(1Z)-buta-1,3-dienyl]-2'-methyl-1',2-diphenyl-4-pyridin-3-ylspiro[indeno[1,2-d]pyrimidine-5,4'-quinoline] is sourced from PubChem (CID 129089763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).