20-diphenylphosphoryl-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

C39H29OP — CID 138741697

About 20-diphenylphosphoryl-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

20-diphenylphosphoryl-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (PubChem CID 138741697) has the molecular formula C39H29OP and a molecular weight of 544.63 g/mol. Its IUPAC name is 20-diphenylphosphoryl-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

• Compound Name: 20-diphenylphosphoryl-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
• PubChem CID: 138741697
• Molecular Formula: C39H29OP
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.20
• IUPAC Name: 20-diphenylphosphoryl-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
• SMILES: CC1(C)c2cc(P(=O)(c3ccccc3)c3ccccc3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21
• InChI: InChI=1S/C39H29OP/c1-39(2)37-23-28(41(40,26-13-5-3-6-14-26)27-15-7-4-8-16-27)21-22-33(37)36-24-34-31-19-11-9-17-29(31)30-18-10-12-20-32(30)35(34)25-38(36)39/h3-25H,1-2H3
• InChIKey: UOECRBIXPSNTGV-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-diphenylphosphoryl-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

The IUPAC name of 20-diphenylphosphoryl-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (CID 138741697) is 20-diphenylphosphoryl-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.

What is the SMILES notation for 20-diphenylphosphoryl-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

The canonical SMILES for 20-diphenylphosphoryl-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is CC1(C)c2cc(P(=O)(c3ccccc3)c3ccccc3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.

What is the InChIKey of 20-diphenylphosphoryl-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

The InChIKey is UOECRBIXPSNTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29OP/c1-39(2)37-23-28(41(40,26-13-5-3-6-14-26)27-15-7-4-8-16-27)21-22-33(37)36-24-34-31-19-11-9-17-29(31)30-18-10-12-20-32(30)35(34)25-38(36)39/h3-25H,1-2H3.

What are the key properties of 20-diphenylphosphoryl-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

20-diphenylphosphoryl-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene has a molecular weight of 544.63 g/mol, XLogP of 9.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 20-diphenylphosphoryl-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 138741697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).