25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide

C56H60N4O6P4 — CID 139179483

IUPAC25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide
SMILESCC(C)(C)N1P2Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)OP1(=O)N2C(C)(C)C.CC(C)(C)N1P2Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)OP1(=O)N2C(C)(C)C
InChIInChI=1S/2C28H30N2O3P2/c2*1-27(2,3)29-34-30(28(4,5)6)35(29,31)33-24-18-16-20-12-8-10-14-22(20)26(24)25-21-13-9-7-11-19(21)15-17-23(25)32-34/h2*7-18H,1-6H3
InChIKeyMADMACIMCROZMD-UHFFFAOYSA-N
MW1009.01 g/mol
LogP17.96
Rot. Bonds

About 25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide

25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide (PubChem CID 139179483) has the molecular formula C56H60N4O6P4 and a molecular weight of 1009.01 g/mol. Its IUPAC name is 25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide.

Molecular Properties

Compound Name25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide
PubChem CID139179483
Molecular FormulaC56H60N4O6P4
Molecular Weight1009.01 g/mol
Exact Mass1008.35
IUPAC Name25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide
SMILESCC(C)(C)N1P2Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)OP1(=O)N2C(C)(C)C.CC(C)(C)N1P2Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)OP1(=O)N2C(C)(C)C
InChIInChI=1S/2C28H30N2O3P2/c2*1-27(2,3)29-34-30(28(4,5)6)35(29,31)33-24-18-16-20-12-8-10-14-22(20)26(24)25-21-13-9-7-11-19(21)15-17-23(25)32-34/h2*7-18H,1-6H3
InChIKeyMADMACIMCROZMD-UHFFFAOYSA-N
XLogP17.96
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.01
LogP ≤ 517.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide with MolForge

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Related Compounds

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CID 122363158
13-[(Z)-but-2-enyl]-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 10524183
13,13-ditert-butyl-12,14-dioxa-13-silapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 86213074
13-phenyl-12-oxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 102277315
13-methyl-12,14-dioxa-13-gallapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 134906119
13-imino-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene;hydrochloride
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CID 139194699

Frequently Asked Questions

What is the IUPAC name of 25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide?
The IUPAC name of 25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide (CID 139179483) is 25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide.
What is the SMILES notation for 25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide?
The canonical SMILES for 25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide is CC(C)(C)N1P2Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)OP1(=O)N2C(C)(C)C.CC(C)(C)N1P2Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)OP1(=O)N2C(C)(C)C.
What is the InChIKey of 25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide?
The InChIKey is MADMACIMCROZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H30N2O3P2/c2*1-27(2,3)29-34-30(28(4,5)6)35(29,31)33-24-18-16-20-12-8-10-14-22(20)26(24)25-21-13-9-7-11-19(21)15-17-23(25)32-34/h2*7-18H,1-6H3.
What are the key properties of 25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide?
25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide has a molecular weight of 1009.01 g/mol, XLogP of 17.96, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide is sourced from PubChem (CID 139179483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).