[20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-6-yl]phosphane

C35H35N2P — CID 170233170

About [20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-6-yl]phosphane

[20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-6-yl]phosphane (PubChem CID 170233170) has the molecular formula C35H35N2P and a molecular weight of 514.65 g/mol. Its IUPAC name is [20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-6-yl]phosphane.

Molecular Properties

• Compound Name: [20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-6-yl]phosphane
• PubChem CID: 170233170
• Molecular Formula: C35H35N2P
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.25
• IUPAC Name: [20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-6-yl]phosphane
• SMILES: CC(C)(C)Cc1ccc2c(CC(C)(C)C)c3c(cc2c1)c1nccc2ccc4c5c(P)cccc5n3c4c21
• InChI: InChI=1S/C35H35N2P/c1-34(2,3)18-20-10-12-23-22(16-20)17-25-31-29-21(14-15-36-31)11-13-24-30-27(8-7-9-28(30)38)37(33(24)29)32(25)26(23)19-35(4,5)6/h7-17H,18-19,38H2,1-6H3
• InChIKey: LCJMYZGNSJHEGN-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 [20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-6-yl]phosphane?

The IUPAC name of [20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-6-yl]phosphane (CID 170233170) is [20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-6-yl]phosphane.

What is the SMILES notation for [20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-6-yl]phosphane?

The canonical SMILES for [20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-6-yl]phosphane is CC(C)(C)Cc1ccc2c(CC(C)(C)C)c3c(cc2c1)c1nccc2ccc4c5c(P)cccc5n3c4c21.

What is the InChIKey of [20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-6-yl]phosphane?

The InChIKey is LCJMYZGNSJHEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N2P/c1-34(2,3)18-20-10-12-23-22(16-20)17-25-31-29-21(14-15-36-31)11-13-24-30-27(8-7-9-28(30)38)37(33(24)29)32(25)26(23)19-35(4,5)6/h7-17H,18-19,38H2,1-6H3.

What are the key properties of [20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-6-yl]phosphane?

[20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-6-yl]phosphane has a molecular weight of 514.65 g/mol, XLogP of 9.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-6-yl]phosphane is sourced from PubChem (CID 170233170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).