(1R,2S)-1,2-diphenyl-2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)ethanamine

C36H30NP — CID 98000569

About (1R,2S)-1,2-diphenyl-2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)ethanamine

(1R,2S)-1,2-diphenyl-2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)ethanamine (PubChem CID 98000569) has the molecular formula C36H30NP and a molecular weight of 507.62 g/mol. Its IUPAC name is (1R,2S)-1,2-diphenyl-2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)ethanamine.

Molecular Properties

• Compound Name: (1R,2S)-1,2-diphenyl-2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)ethanamine
• PubChem CID: 98000569
• Molecular Formula: C36H30NP
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.21
• IUPAC Name: (1R,2S)-1,2-diphenyl-2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)ethanamine
• SMILES: N[C@H](c1ccccc1)[C@H](c1ccccc1)P1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1
• InChI: InChI=1S/C36H30NP/c37-35(27-13-3-1-4-14-27)36(28-15-5-2-6-16-28)38-23-29-21-19-25-11-7-9-17-31(25)33(29)34-30(24-38)22-20-26-12-8-10-18-32(26)34/h1-22,35-36H,23-24,37H2/t35-,36+/m1/s1
• InChIKey: YHBAPPMVVCHAQC-XDSPJLLDSA-N
• XLogP: 9.60
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1,2-diphenyl-2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)ethanamine?

The IUPAC name of (1R,2S)-1,2-diphenyl-2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)ethanamine (CID 98000569) is (1R,2S)-1,2-diphenyl-2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)ethanamine.

What is the SMILES notation for (1R,2S)-1,2-diphenyl-2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)ethanamine?

The canonical SMILES for (1R,2S)-1,2-diphenyl-2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)ethanamine is N[C@H](c1ccccc1)[C@H](c1ccccc1)P1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1.

What is the InChIKey of (1R,2S)-1,2-diphenyl-2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)ethanamine?

The InChIKey is YHBAPPMVVCHAQC-XDSPJLLDSA-N. The full InChI is InChI=1S/C36H30NP/c37-35(27-13-3-1-4-14-27)36(28-15-5-2-6-16-28)38-23-29-21-19-25-11-7-9-17-31(25)33(29)34-30(24-38)22-20-26-12-8-10-18-32(26)34/h1-22,35-36H,23-24,37H2/t35-,36+/m1/s1.

What are the key properties of (1R,2S)-1,2-diphenyl-2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)ethanamine?

(1R,2S)-1,2-diphenyl-2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)ethanamine has a molecular weight of 507.62 g/mol, XLogP of 9.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1,2-diphenyl-2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)ethanamine is sourced from PubChem (CID 98000569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).