15-[phenanthren-2-yl(phenyl)phosphoryl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

C42H26N3OP — CID 134336697

About 15-[phenanthren-2-yl(phenyl)phosphoryl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

15-[phenanthren-2-yl(phenyl)phosphoryl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (PubChem CID 134336697) has the molecular formula C42H26N3OP and a molecular weight of 619.66 g/mol. Its IUPAC name is 15-[phenanthren-2-yl(phenyl)phosphoryl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.

Molecular Properties

• Compound Name: 15-[phenanthren-2-yl(phenyl)phosphoryl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
• PubChem CID: 134336697
• Molecular Formula: C42H26N3OP
• Molecular Weight: 619.66 g/mol
• Exact Mass: 619.18
• IUPAC Name: 15-[phenanthren-2-yl(phenyl)phosphoryl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
• SMILES: O=P(c1ccccc1)(c1ccc2c(ccc3ccccc32)c1)c1cccc2c1c1nc3ccccc3cc1c1nc3ccccc3n21
• InChI: InChI=1S/C42H26N3OP/c46-47(30-13-2-1-3-14-30,31-23-24-33-28(25-31)22-21-27-11-4-6-15-32(27)33)39-20-10-19-38-40(39)41-34(26-29-12-5-7-16-35(29)43-41)42-44-36-17-8-9-18-37(36)45(38)42/h1-26H
• InChIKey: IGSYDAKADKSWBU-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 47.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.66
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[phenanthren-2-yl(phenyl)phosphoryl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The IUPAC name of 15-[phenanthren-2-yl(phenyl)phosphoryl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (CID 134336697) is 15-[phenanthren-2-yl(phenyl)phosphoryl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.

What is the SMILES notation for 15-[phenanthren-2-yl(phenyl)phosphoryl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The canonical SMILES for 15-[phenanthren-2-yl(phenyl)phosphoryl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is O=P(c1ccccc1)(c1ccc2c(ccc3ccccc32)c1)c1cccc2c1c1nc3ccccc3cc1c1nc3ccccc3n21.

What is the InChIKey of 15-[phenanthren-2-yl(phenyl)phosphoryl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The InChIKey is IGSYDAKADKSWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N3OP/c46-47(30-13-2-1-3-14-30,31-23-24-33-28(25-31)22-21-27-11-4-6-15-32(27)33)39-20-10-19-38-40(39)41-34(26-29-12-5-7-16-35(29)43-41)42-44-36-17-8-9-18-37(36)45(38)42/h1-26H.

What are the key properties of 15-[phenanthren-2-yl(phenyl)phosphoryl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

15-[phenanthren-2-yl(phenyl)phosphoryl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 619.66 g/mol, XLogP of 9.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[phenanthren-2-yl(phenyl)phosphoryl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 134336697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).