21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene

C33H21N4OP — CID 134336659

About 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene

21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene (PubChem CID 134336659) has the molecular formula C33H21N4OP and a molecular weight of 520.53 g/mol. Its IUPAC name is 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 134336659
• Molecular Formula: C33H21N4OP
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.15
• IUPAC Name: 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene
• SMILES: O=P(c1ccncc1)(c1cccnc1)c1ccc2cc3c(cc2c1)c1ccccc1n1c2ccccc2nc31
• InChI: InChI=1S/C33H21N4OP/c38-39(24-13-16-34-17-14-24,26-6-5-15-35-21-26)25-12-11-22-19-29-28(20-23(22)18-25)27-7-1-3-9-31(27)37-32-10-4-2-8-30(32)36-33(29)37/h1-21H
• InChIKey: JJXRMJMGPZJBJM-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 60.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene (CID 134336659) is 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene is O=P(c1ccncc1)(c1cccnc1)c1ccc2cc3c(cc2c1)c1ccccc1n1c2ccccc2nc31.

What is the InChIKey of 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene?

The InChIKey is JJXRMJMGPZJBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N4OP/c38-39(24-13-16-34-17-14-24,26-6-5-15-35-21-26)25-12-11-22-19-29-28(20-23(22)18-25)27-7-1-3-9-31(27)37-32-10-4-2-8-30(32)36-33(29)37/h1-21H.

What are the key properties of 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene?

21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene has a molecular weight of 520.53 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 134336659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).