N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine

C64H82N2O4P2 — CID 21019042

About N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine

N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine (PubChem CID 21019042) has the molecular formula C64H82N2O4P2 and a molecular weight of 1005.32 g/mol. Its IUPAC name is N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine.

Molecular Properties

• Compound Name: N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine
• PubChem CID: 21019042
• Molecular Formula: C64H82N2O4P2
• Molecular Weight: 1005.32 g/mol
• Exact Mass: 1004.57
• IUPAC Name: N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine
• SMILES: Cc1cc(C(C)(C)C)c2op(N(CCCCN(c3ccccc3)p3oc4c(C(C)(C)C)cc(C)c(C)c4c4c(C)c(C)cc(C(C)(C)C)c4o3)c3ccccc3)oc3c(C(C)(C)C)cc(C)c(C)c3c2c1C
• InChI: InChI=1S/C64H82N2O4P2/c1-39-35-49(61(9,10)11)57-53(43(39)5)54-44(6)40(2)36-50(62(12,13)14)58(54)68-71(67-57)65(47-29-23-21-24-30-47)33-27-28-34-66(48-31-25-22-26-32-48)72-69-59-51(63(15,16)17)37-41(3)45(7)55(59)56-46(8)42(4)38-52(60(56)70-72)64(18,19)20/h21-26,29-32,35-38H,27-28,33-34H2,1-20H3
• InChIKey: HAAWREJRRDADOY-UHFFFAOYSA-N
• XLogP: 20.57
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.32
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine?

The IUPAC name of N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine (CID 21019042) is N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine.

What is the SMILES notation for N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine?

The canonical SMILES for N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine is Cc1cc(C(C)(C)C)c2op(N(CCCCN(c3ccccc3)p3oc4c(C(C)(C)C)cc(C)c(C)c4c4c(C)c(C)cc(C(C)(C)C)c4o3)c3ccccc3)oc3c(C(C)(C)C)cc(C)c(C)c3c2c1C.

What is the InChIKey of N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine?

The InChIKey is HAAWREJRRDADOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H82N2O4P2/c1-39-35-49(61(9,10)11)57-53(43(39)5)54-44(6)40(2)36-50(62(12,13)14)58(54)68-71(67-57)65(47-29-23-21-24-30-47)33-27-28-34-66(48-31-25-22-26-32-48)72-69-59-51(63(15,16)17)37-41(3)45(7)55(59)56-46(8)42(4)38-52(60(56)70-72)64(18,19)20/h21-26,29-32,35-38H,27-28,33-34H2,1-20H3.

What are the key properties of N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine?

N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine has a molecular weight of 1005.32 g/mol, XLogP of 20.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine is sourced from PubChem (CID 21019042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).