3'-[(1Z)-buta-1,3-dienyl]-7'-(4,6-diphenylpyrimidin-2-yl)-2'-methyl-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline] 1'-oxide

C54H38N3OP — CID 135144199

About 3'-[(1Z)-buta-1,3-dienyl]-7'-(4,6-diphenylpyrimidin-2-yl)-2'-methyl-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline] 1'-oxide

3'-[(1Z)-buta-1,3-dienyl]-7'-(4,6-diphenylpyrimidin-2-yl)-2'-methyl-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline] 1'-oxide (PubChem CID 135144199) has the molecular formula C54H38N3OP and a molecular weight of 775.89 g/mol. Its IUPAC name is 3'-[(1Z)-buta-1,3-dienyl]-7'-(4,6-diphenylpyrimidin-2-yl)-2'-methyl-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline] 1'-oxide.

Molecular Properties

• Compound Name: 3'-[(1Z)-buta-1,3-dienyl]-7'-(4,6-diphenylpyrimidin-2-yl)-2'-methyl-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline] 1'-oxide
• PubChem CID: 135144199
• Molecular Formula: C54H38N3OP
• Molecular Weight: 775.89 g/mol
• Exact Mass: 775.28
• IUPAC Name: 3'-[(1Z)-buta-1,3-dienyl]-7'-(4,6-diphenylpyrimidin-2-yl)-2'-methyl-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline] 1'-oxide
• SMILES: C=C/C=C\C1=C(C)P(=O)(c2ccccc2)c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2C12c1ccccc1-n1c3ccccc3c3cccc2c31
• InChI: InChI=1S/C54H38N3OP/c1-3-4-27-43-36(2)59(58,40-23-12-7-13-24-40)51-34-39(53-55-47(37-19-8-5-9-20-37)35-48(56-53)38-21-10-6-11-22-38)32-33-45(51)54(43)44-28-15-17-31-50(44)57-49-30-16-14-25-41(49)42-26-18-29-46(54)52(42)57/h3-35H,1H2,2H3/b27-4-
• InChIKey: WZMCZFHJRDGQEU-MEOYLPNLSA-N
• XLogP: 12.57
• TPSA: 47.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.89
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-[(1Z)-buta-1,3-dienyl]-7'-(4,6-diphenylpyrimidin-2-yl)-2'-methyl-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline] 1'-oxide?

The IUPAC name of 3'-[(1Z)-buta-1,3-dienyl]-7'-(4,6-diphenylpyrimidin-2-yl)-2'-methyl-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline] 1'-oxide (CID 135144199) is 3'-[(1Z)-buta-1,3-dienyl]-7'-(4,6-diphenylpyrimidin-2-yl)-2'-methyl-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline] 1'-oxide.

What is the SMILES notation for 3'-[(1Z)-buta-1,3-dienyl]-7'-(4,6-diphenylpyrimidin-2-yl)-2'-methyl-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline] 1'-oxide?

The canonical SMILES for 3'-[(1Z)-buta-1,3-dienyl]-7'-(4,6-diphenylpyrimidin-2-yl)-2'-methyl-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline] 1'-oxide is C=C/C=C\C1=C(C)P(=O)(c2ccccc2)c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2C12c1ccccc1-n1c3ccccc3c3cccc2c31.

What is the InChIKey of 3'-[(1Z)-buta-1,3-dienyl]-7'-(4,6-diphenylpyrimidin-2-yl)-2'-methyl-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline] 1'-oxide?

The InChIKey is WZMCZFHJRDGQEU-MEOYLPNLSA-N. The full InChI is InChI=1S/C54H38N3OP/c1-3-4-27-43-36(2)59(58,40-23-12-7-13-24-40)51-34-39(53-55-47(37-19-8-5-9-20-37)35-48(56-53)38-21-10-6-11-22-38)32-33-45(51)54(43)44-28-15-17-31-50(44)57-49-30-16-14-25-41(49)42-26-18-29-46(54)52(42)57/h3-35H,1H2,2H3/b27-4-.

What are the key properties of 3'-[(1Z)-buta-1,3-dienyl]-7'-(4,6-diphenylpyrimidin-2-yl)-2'-methyl-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline] 1'-oxide?

3'-[(1Z)-buta-1,3-dienyl]-7'-(4,6-diphenylpyrimidin-2-yl)-2'-methyl-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline] 1'-oxide has a molecular weight of 775.89 g/mol, XLogP of 12.57, 6 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]-7'-(4,6-diphenylpyrimidin-2-yl)-2'-methyl-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline] 1'-oxide is sourced from PubChem (CID 135144199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).