8,14,22-tritert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine

C46H53N4OP — CID 134317410

IUPAC8,14,22-tritert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(C(C)(C)C)c2cc(C)cc5c2P4(=O)c2c(cc(C)cc2N3C(C)(C)C)N5C(C)(C)C)cc1
InChIInChI=1S/C46H53N4OP/c1-28-14-18-32(19-15-28)47(33-20-16-29(2)17-21-33)34-26-39-43-40(27-34)50(46(11,12)13)38-25-31(4)23-36-42(38)52(43,51)41-35(48(36)44(5,6)7)22-30(3)24-37(41)49(39)45(8,9)10/h14-27H,1-13H3
InChIKeyVIJKDNBHGSOYAL-UHFFFAOYSA-N
MW708.93 g/mol
LogP11.78
Rot. Bonds3

About 8,14,22-tritert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine

8,14,22-tritert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 134317410) has the molecular formula C46H53N4OP and a molecular weight of 708.93 g/mol. Its IUPAC name is 8,14,22-tritert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

Compound Name8,14,22-tritert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine
PubChem CID134317410
Molecular FormulaC46H53N4OP
Molecular Weight708.93 g/mol
Exact Mass708.40
IUPAC Name8,14,22-tritert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(C(C)(C)C)c2cc(C)cc5c2P4(=O)c2c(cc(C)cc2N3C(C)(C)C)N5C(C)(C)C)cc1
InChIInChI=1S/C46H53N4OP/c1-28-14-18-32(19-15-28)47(33-20-16-29(2)17-21-33)34-26-39-43-40(27-34)50(46(11,12)13)38-25-31(4)23-36-42(38)52(43,51)41-35(48(36)44(5,6)7)22-30(3)24-37(41)49(39)45(8,9)10/h14-27H,1-13H3
InChIKeyVIJKDNBHGSOYAL-UHFFFAOYSA-N
XLogP11.78
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.93
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8,14,22-tritert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,14,22-tritert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine?
The IUPAC name of 8,14,22-tritert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 134317410) is 8,14,22-tritert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine.
What is the SMILES notation for 8,14,22-tritert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine?
The canonical SMILES for 8,14,22-tritert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(C(C)(C)C)c2cc(C)cc5c2P4(=O)c2c(cc(C)cc2N3C(C)(C)C)N5C(C)(C)C)cc1.
What is the InChIKey of 8,14,22-tritert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine?
The InChIKey is VIJKDNBHGSOYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N4OP/c1-28-14-18-32(19-15-28)47(33-20-16-29(2)17-21-33)34-26-39-43-40(27-34)50(46(11,12)13)38-25-31(4)23-36-42(38)52(43,51)41-35(48(36)44(5,6)7)22-30(3)24-37(41)49(39)45(8,9)10/h14-27H,1-13H3.
What are the key properties of 8,14,22-tritert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine?
8,14,22-tritert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 708.93 g/mol, XLogP of 11.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14,22-tritert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 134317410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).