9-phenyl-9-sulfanylidene-24-aza-9λ5-phosphahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-amine

C28H19N2PS — CID 144919653

About 9-phenyl-9-sulfanylidene-24-aza-9λ5-phosphahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-amine

9-phenyl-9-sulfanylidene-24-aza-9λ5-phosphahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-amine (PubChem CID 144919653) has the molecular formula C28H19N2PS and a molecular weight of 446.52 g/mol. Its IUPAC name is 9-phenyl-9-sulfanylidene-24-aza-9λ5-phosphahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-amine.

Molecular Properties

• Compound Name: 9-phenyl-9-sulfanylidene-24-aza-9λ5-phosphahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-amine
• PubChem CID: 144919653
• Molecular Formula: C28H19N2PS
• Molecular Weight: 446.52 g/mol
• Exact Mass: 446.10
• IUPAC Name: 9-phenyl-9-sulfanylidene-24-aza-9λ5-phosphahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-amine
• SMILES: Nn1c2ccc3ccccc3c2c2ccc3c(c21)-c1ccccc1P3(=S)c1ccccc1
• InChI: InChI=1S/C28H19N2PS/c29-30-23-16-14-18-8-4-5-11-20(18)26(23)22-15-17-25-27(28(22)30)21-12-6-7-13-24(21)31(25,32)19-9-2-1-3-10-19/h1-17H,29H2
• InChIKey: IHCYILZTPVJRIH-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 30.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.52
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-9-sulfanylidene-24-aza-9λ5-phosphahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-amine?

The IUPAC name of 9-phenyl-9-sulfanylidene-24-aza-9λ5-phosphahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-amine (CID 144919653) is 9-phenyl-9-sulfanylidene-24-aza-9λ5-phosphahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-amine.

What is the SMILES notation for 9-phenyl-9-sulfanylidene-24-aza-9λ5-phosphahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-amine?

The canonical SMILES for 9-phenyl-9-sulfanylidene-24-aza-9λ5-phosphahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-amine is Nn1c2ccc3ccccc3c2c2ccc3c(c21)-c1ccccc1P3(=S)c1ccccc1.

What is the InChIKey of 9-phenyl-9-sulfanylidene-24-aza-9λ5-phosphahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-amine?

The InChIKey is IHCYILZTPVJRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N2PS/c29-30-23-16-14-18-8-4-5-11-20(18)26(23)22-15-17-25-27(28(22)30)21-12-6-7-13-24(21)31(25,32)19-9-2-1-3-10-19/h1-17H,29H2.

What are the key properties of 9-phenyl-9-sulfanylidene-24-aza-9λ5-phosphahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-amine?

9-phenyl-9-sulfanylidene-24-aza-9λ5-phosphahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-amine has a molecular weight of 446.52 g/mol, XLogP of 5.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-9-sulfanylidene-24-aza-9λ5-phosphahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-amine is sourced from PubChem (CID 144919653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).