20-diphenylphosphoryl-18,23,23-trimethylhexacyclo[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

C40H31OP — CID 138742039

About 20-diphenylphosphoryl-18,23,23-trimethylhexacyclo[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-18,23,23-trimethylhexacyclo[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 138742039) has the molecular formula C40H31OP and a molecular weight of 558.66 g/mol. Its IUPAC name is 20-diphenylphosphoryl-18,23,23-trimethylhexacyclo[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-18,23,23-trimethylhexacyclo[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: 138742039
• Molecular Formula: C40H31OP
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.21
• IUPAC Name: 20-diphenylphosphoryl-18,23,23-trimethylhexacyclo[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: Cc1cc(P(=O)(c2ccccc2)c2ccccc2)cc2c1-c1cc3c4ccccc4c4ccccc4c3cc1C2(C)C
• InChI: InChI=1S/C40H31OP/c1-26-22-29(42(41,27-14-6-4-7-15-27)28-16-8-5-9-17-28)23-38-39(26)36-24-34-32-20-12-10-18-30(32)31-19-11-13-21-33(31)35(34)25-37(36)40(38,2)3/h4-25H,1-3H3
• InChIKey: HHUCSSANSDAYQR-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	9.40
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-18,23,23-trimethylhexacyclo[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-18,23,23-trimethylhexacyclo[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 138742039) is 20-diphenylphosphoryl-18,23,23-trimethylhexacyclo[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-18,23,23-trimethylhexacyclo[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-18,23,23-trimethylhexacyclo[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 Cc1cc(P(=O)(c2ccccc2)c2ccccc2)cc2c1-c1cc3c4ccccc4c4ccccc4c3cc1C2(C)C.

What is the InChIKey of 20-diphenylphosphoryl-18,23,23-trimethylhexacyclo[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 HHUCSSANSDAYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31OP/c1-26-22-29(42(41,27-14-6-4-7-15-27)28-16-8-5-9-17-28)23-38-39(26)36-24-34-32-20-12-10-18-30(32)31-19-11-13-21-33(31)35(34)25-37(36)40(38,2)3/h4-25H,1-3H3.

What are the key properties of 20-diphenylphosphoryl-18,23,23-trimethylhexacyclo[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-18,23,23-trimethylhexacyclo[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 558.66 g/mol, XLogP of 9.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 20-diphenylphosphoryl-18,23,23-trimethylhexacyclo[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 138742039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).