5-[(1Z)-buta-1,3-dienyl]-4-methyl-20-(4-phenylquinazolin-2-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene

C37H25N3S — CID 134271556

About 5-[(1Z)-buta-1,3-dienyl]-4-methyl-20-(4-phenylquinazolin-2-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene

5-[(1Z)-buta-1,3-dienyl]-4-methyl-20-(4-phenylquinazolin-2-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene (PubChem CID 134271556) has the molecular formula C37H25N3S and a molecular weight of 543.70 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-4-methyl-20-(4-phenylquinazolin-2-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 5-[(1Z)-buta-1,3-dienyl]-4-methyl-20-(4-phenylquinazolin-2-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
• PubChem CID: 134271556
• Molecular Formula: C37H25N3S
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.18
• IUPAC Name: 5-[(1Z)-buta-1,3-dienyl]-4-methyl-20-(4-phenylquinazolin-2-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
• SMILES: C=C/C=C\c1c(C)sc2c1c1ccccc1c1c3ccccc3n(-c3nc(-c4ccccc4)c4ccccc4n3)c21
• InChI: InChI=1S/C37H25N3S/c1-3-4-16-25-23(2)41-36-33(25)27-18-9-8-17-26(27)32-29-20-11-13-22-31(29)40(35(32)36)37-38-30-21-12-10-19-28(30)34(39-37)24-14-6-5-7-15-24/h3-22H,1H2,2H3/b16-4-
• InChIKey: QEGYUORTTXQRGP-XRVIQIRUSA-N
• XLogP: 10.27
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	10.27
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 5-[(1Z)-buta-1,3-dienyl]-4-methyl-20-(4-phenylquinazolin-2-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene?

The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-4-methyl-20-(4-phenylquinazolin-2-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene (CID 134271556) is 5-[(1Z)-buta-1,3-dienyl]-4-methyl-20-(4-phenylquinazolin-2-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene.

What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-4-methyl-20-(4-phenylquinazolin-2-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene?

The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-4-methyl-20-(4-phenylquinazolin-2-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene is C=C/C=C\c1c(C)sc2c1c1ccccc1c1c3ccccc3n(-c3nc(-c4ccccc4)c4ccccc4n3)c21.

What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-4-methyl-20-(4-phenylquinazolin-2-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene?

The InChIKey is QEGYUORTTXQRGP-XRVIQIRUSA-N. The full InChI is InChI=1S/C37H25N3S/c1-3-4-16-25-23(2)41-36-33(25)27-18-9-8-17-26(27)32-29-20-11-13-22-31(29)40(35(32)36)37-38-30-21-12-10-19-28(30)34(39-37)24-14-6-5-7-15-24/h3-22H,1H2,2H3/b16-4-.

What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-4-methyl-20-(4-phenylquinazolin-2-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene?

5-[(1Z)-buta-1,3-dienyl]-4-methyl-20-(4-phenylquinazolin-2-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene has a molecular weight of 543.70 g/mol, XLogP of 10.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1Z)-buta-1,3-dienyl]-4-methyl-20-(4-phenylquinazolin-2-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene is sourced from PubChem (CID 134271556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).