14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-phenyl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-pyridin-4-yl-quinolin-7-yl-sulfanylidene-λ5-phosphane

C136H88N12P4S2Se2 — CID 159740827

About 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-phenyl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-pyridin-4-yl-quinolin-7-yl-sulfanylidene-λ5-phosphane

14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-phenyl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-pyridin-4-yl-quinolin-7-yl-sulfanylidene-λ5-phosphane (PubChem CID 159740827) has the molecular formula C136H88N12P4S2Se2 and a molecular weight of 2236.23 g/mol. Its IUPAC name is 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-phenyl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-pyridin-4-yl-quinolin-7-yl-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-phenyl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-pyridin-4-yl-quinolin-7-yl-sulfanylidene-λ5-phosphane
• PubChem CID: 159740827
• Molecular Formula: C136H88N12P4S2Se2
• Molecular Weight: 2236.23 g/mol
• Exact Mass: 2236.40
• IUPAC Name: 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-phenyl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-pyridin-4-yl-quinolin-7-yl-sulfanylidene-λ5-phosphane
• SMILES: S=P(c1cccnc1)(c1ccc2ccccc2c1)c1cccc2c1nc1c3ccccc3c3ccccc3n21.S=P(c1ccncc1)(c1ccc2cccnc2c1)c1cccc2c1nc1c3ccccc3c3ccccc3n21.[Se]=P(c1ccccc1)(c1ccc2ccccc2c1)c1cccc2c1nc1c3ccccc3c3ccccc3n21.[Se]=P(c1cccnc1)(c1ccc2ccccc2c1)c1cccc2c1nc1c3ccccc3c3ccccc3n21
• InChI: InChI=1S/C35H23N2PSe.C34H22N3PS.C34H22N3PSe.C33H21N4PS/c39-38(26-13-2-1-3-14-26,27-22-21-24-11-4-5-12-25(24)23-27)33-20-10-19-32-34(33)36-35-30-17-7-6-15-28(30)29-16-8-9-18-31(29)37(32)35;2*39-38(26-11-8-20-35-22-26,25-19-18-23-9-1-2-10-24(23)21-25)32-17-7-16-31-33(32)36-34-29-14-4-3-12-27(29)28-13-5-6-15-30(28)37(31)34;39-38(23-16-19-34-20-17-23,24-15-14-22-7-6-18-35-28(22)21-24)31-13-5-12-30-32(31)36-33-27-10-2-1-8-25(27)26-9-3-4-11-29(26)37(30)33/h1-23H;2*1-22H;1-21H
• InChIKey: NCKWOLNSYCQEQD-UHFFFAOYSA-N
• XLogP: 27.63
• TPSA: 120.76 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2236.23
LogP ≤ 5	27.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-phenyl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-pyridin-4-yl-quinolin-7-yl-sulfanylidene-λ5-phosphane?

The IUPAC name of 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-phenyl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-pyridin-4-yl-quinolin-7-yl-sulfanylidene-λ5-phosphane (CID 159740827) is 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-phenyl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-pyridin-4-yl-quinolin-7-yl-sulfanylidene-λ5-phosphane.

What is the SMILES notation for 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-phenyl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-pyridin-4-yl-quinolin-7-yl-sulfanylidene-λ5-phosphane?

The canonical SMILES for 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-phenyl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-pyridin-4-yl-quinolin-7-yl-sulfanylidene-λ5-phosphane is S=P(c1cccnc1)(c1ccc2ccccc2c1)c1cccc2c1nc1c3ccccc3c3ccccc3n21.S=P(c1ccncc1)(c1ccc2cccnc2c1)c1cccc2c1nc1c3ccccc3c3ccccc3n21.[Se]=P(c1ccccc1)(c1ccc2ccccc2c1)c1cccc2c1nc1c3ccccc3c3ccccc3n21.[Se]=P(c1cccnc1)(c1ccc2ccccc2c1)c1cccc2c1nc1c3ccccc3c3ccccc3n21.

What is the InChIKey of 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-phenyl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-pyridin-4-yl-quinolin-7-yl-sulfanylidene-λ5-phosphane?

The InChIKey is NCKWOLNSYCQEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N2PSe.C34H22N3PS.C34H22N3PSe.C33H21N4PS/c39-38(26-13-2-1-3-14-26,27-22-21-24-11-4-5-12-25(24)23-27)33-20-10-19-32-34(33)36-35-30-17-7-6-15-28(30)29-16-8-9-18-31(29)37(32)35;2*39-38(26-11-8-20-35-22-26,25-19-18-23-9-1-2-10-24(23)21-25)32-17-7-16-31-33(32)36-34-29-14-4-3-12-27(29)28-13-5-6-15-30(28)37(31)34;39-38(23-16-19-34-20-17-23,24-15-14-22-7-6-18-35-28(22)21-24)31-13-5-12-30-32(31)36-33-27-10-2-1-8-25(27)26-9-3-4-11-29(26)37(30)33/h1-23H;2*1-22H;1-21H.

What are the key properties of 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-phenyl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-pyridin-4-yl-quinolin-7-yl-sulfanylidene-λ5-phosphane?

14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-phenyl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-pyridin-4-yl-quinolin-7-yl-sulfanylidene-λ5-phosphane has a molecular weight of 2236.23 g/mol, XLogP of 27.63, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-phenyl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-selanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-19-yl-pyridin-4-yl-quinolin-7-yl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 159740827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).