N-bis(4-tert-butylphenyl)phosphoryl-13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

C70H83NO4P2 — CID 170899549

About N-bis(4-tert-butylphenyl)phosphoryl-13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

N-bis(4-tert-butylphenyl)phosphoryl-13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (PubChem CID 170899549) has the molecular formula C70H83NO4P2 and a molecular weight of 1064.38 g/mol. Its IUPAC name is N-bis(4-tert-butylphenyl)phosphoryl-13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.

Molecular Properties

• Compound Name: N-bis(4-tert-butylphenyl)phosphoryl-13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
• PubChem CID: 170899549
• Molecular Formula: C70H83NO4P2
• Molecular Weight: 1064.38 g/mol
• Exact Mass: 1063.58
• IUPAC Name: N-bis(4-tert-butylphenyl)phosphoryl-13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
• SMILES: CC(C)c1cc(C(C)C)c(-c2cc3ccccc3c3c2OP(=O)(NP(=O)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)Oc2c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc4ccccc4c2-3)c(C(C)C)c1
• InChI: InChI=1S/C70H83NO4P2/c1-41(2)49-37-57(43(5)6)63(58(38-49)44(7)8)61-35-47-23-19-21-25-55(47)65-66-56-26-22-20-24-48(56)36-62(64-59(45(9)10)39-50(42(3)4)40-60(64)46(11)12)68(66)75-77(73,74-67(61)65)71-76(72,53-31-27-51(28-32-53)69(13,14)15)54-33-29-52(30-34-54)70(16,17)18/h19-46H,1-18H3,(H,71,72,73)
• InChIKey: KJVVCFXRIKLFHA-UHFFFAOYSA-N
• XLogP: 20.73
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.38
LogP ≤ 5	20.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-bis(4-tert-butylphenyl)phosphoryl-13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?

The IUPAC name of N-bis(4-tert-butylphenyl)phosphoryl-13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (CID 170899549) is N-bis(4-tert-butylphenyl)phosphoryl-13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.

What is the SMILES notation for N-bis(4-tert-butylphenyl)phosphoryl-13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?

The canonical SMILES for N-bis(4-tert-butylphenyl)phosphoryl-13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is CC(C)c1cc(C(C)C)c(-c2cc3ccccc3c3c2OP(=O)(NP(=O)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)Oc2c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc4ccccc4c2-3)c(C(C)C)c1.

What is the InChIKey of N-bis(4-tert-butylphenyl)phosphoryl-13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?

The InChIKey is KJVVCFXRIKLFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H83NO4P2/c1-41(2)49-37-57(43(5)6)63(58(38-49)44(7)8)61-35-47-23-19-21-25-55(47)65-66-56-26-22-20-24-48(56)36-62(64-59(45(9)10)39-50(42(3)4)40-60(64)46(11)12)68(66)75-77(73,74-67(61)65)71-76(72,53-31-27-51(28-32-53)69(13,14)15)54-33-29-52(30-34-54)70(16,17)18/h19-46H,1-18H3,(H,71,72,73).

What are the key properties of N-bis(4-tert-butylphenyl)phosphoryl-13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?

N-bis(4-tert-butylphenyl)phosphoryl-13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine has a molecular weight of 1064.38 g/mol, XLogP of 20.73, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-bis(4-tert-butylphenyl)phosphoryl-13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is sourced from PubChem (CID 170899549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).