14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-3-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;3-[naphthalen-2-yl(pyridin-3-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C101H65N10O2P3S — CID 159604569

About 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-3-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;3-[naphthalen-2-yl(pyridin-3-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-3-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;3-[naphthalen-2-yl(pyridin-3-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 159604569) has the molecular formula C101H65N10O2P3S and a molecular weight of 1575.69 g/mol. Its IUPAC name is 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-3-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;3-[naphthalen-2-yl(pyridin-3-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-3-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;3-[naphthalen-2-yl(pyridin-3-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 159604569
• Molecular Formula: C101H65N10O2P3S
• Molecular Weight: 1575.69 g/mol
• Exact Mass: 1574.42
• IUPAC Name: 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-3-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;3-[naphthalen-2-yl(pyridin-3-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: O=P(c1cccnc1)(c1ccc2ccccc2c1)c1cccc2c3ccccc3n3c4ccccc4nc3c12.O=P(c1ccncc1)(c1ccc2cccnc2c1)c1cccc2c3ccccc3n3c4ccccc4nc3c12.S=P(c1cccnc1)(c1ccc2ccccc2c1)c1cccc2c3ccccc3n3c4ccccc4nc3c12
• InChI: InChI=1S/C34H22N3OP.C34H22N3PS.C33H21N4OP/c38-39(26-11-8-20-35-22-26,25-19-18-23-9-1-2-10-24(23)21-25)32-17-7-13-28-27-12-3-5-15-30(27)37-31-16-6-4-14-29(31)36-34(37)33(28)32;39-38(26-11-8-20-35-22-26,25-19-18-23-9-1-2-10-24(23)21-25)32-17-7-13-28-27-12-3-5-15-30(27)37-31-16-6-4-14-29(31)36-34(37)33(28)32;38-39(23-16-19-34-20-17-23,24-15-14-22-7-6-18-35-28(22)21-24)31-13-5-9-26-25-8-1-3-11-29(25)37-30-12-4-2-10-27(30)36-33(37)32(26)31/h2*1-22H;1-21H
• InChIKey: MLXLDQBOPZKYLT-UHFFFAOYSA-N
• XLogP: 20.46
• TPSA: 137.60 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1575.69
LogP ≤ 5	20.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-3-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;3-[naphthalen-2-yl(pyridin-3-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-3-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;3-[naphthalen-2-yl(pyridin-3-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 159604569) is 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-3-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;3-[naphthalen-2-yl(pyridin-3-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-3-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;3-[naphthalen-2-yl(pyridin-3-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-3-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;3-[naphthalen-2-yl(pyridin-3-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is O=P(c1cccnc1)(c1ccc2ccccc2c1)c1cccc2c3ccccc3n3c4ccccc4nc3c12.O=P(c1ccncc1)(c1ccc2cccnc2c1)c1cccc2c3ccccc3n3c4ccccc4nc3c12.S=P(c1cccnc1)(c1ccc2ccccc2c1)c1cccc2c3ccccc3n3c4ccccc4nc3c12.

What is the InChIKey of 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-3-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;3-[naphthalen-2-yl(pyridin-3-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is MLXLDQBOPZKYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N3OP.C34H22N3PS.C33H21N4OP/c38-39(26-11-8-20-35-22-26,25-19-18-23-9-1-2-10-24(23)21-25)32-17-7-13-28-27-12-3-5-15-30(27)37-31-16-6-4-14-29(31)36-34(37)33(28)32;39-38(26-11-8-20-35-22-26,25-19-18-23-9-1-2-10-24(23)21-25)32-17-7-13-28-27-12-3-5-15-30(27)37-31-16-6-4-14-29(31)36-34(37)33(28)32;38-39(23-16-19-34-20-17-23,24-15-14-22-7-6-18-35-28(22)21-24)31-13-5-9-26-25-8-1-3-11-29(25)37-30-12-4-2-10-27(30)36-33(37)32(26)31/h2*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(7),3,5,8,10,12,15,17,19-decaen-3-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;3-[naphthalen-2-yl(pyridin-3-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-3-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;3-[naphthalen-2-yl(pyridin-3-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 1575.69 g/mol, XLogP of 20.46, 9 rotatable bonds, 0 hydrogen bond donors, and 13 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(7),3,5,8,10,12,15,17,19-decaen-3-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane;3-[naphthalen-2-yl(pyridin-3-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;3-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 159604569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).