21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene

C33H21N4OP — CID 134336682

About 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene

21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene (PubChem CID 134336682) 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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene.

Molecular Properties

• Compound Name: 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene
• PubChem CID: 134336682
• 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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene
• SMILES: O=P(c1ccncc1)(c1cccnc1)c1ccc2c(ccc3c2c2ccccc2n2c4ccccc4nc32)c1
• InChI: InChI=1S/C33H21N4OP/c38-39(23-15-18-34-19-16-23,25-6-5-17-35-21-25)24-12-14-26-22(20-24)11-13-28-32(26)27-7-1-3-9-30(27)37-31-10-4-2-8-29(31)36-33(28)37/h1-21H
• InChIKey: DRFLMJBQGRYYEC-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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene?

The IUPAC name of 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene (CID 134336682) is 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene.

What is the SMILES notation for 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene?

The canonical SMILES for 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene is O=P(c1ccncc1)(c1cccnc1)c1ccc2c(ccc3c2c2ccccc2n2c4ccccc4nc32)c1.

What is the InChIKey of 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene?

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

What are the key properties of 21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene?

21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-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[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene is sourced from PubChem (CID 134336682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).