22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine

C38H35N2O3P — CID 134317476

IUPAC22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(C(C)(C)C)c2cc(C)cc5c2P4(=O)c2c(cc(C)cc2O3)O5)cc1
InChIInChI=1S/C38H35N2O3P/c1-22-8-12-26(13-9-22)39(27-14-10-23(2)11-15-27)28-20-30-36-34(21-28)43-33-19-25(4)18-32-37(33)44(36,41)35-29(40(30)38(5,6)7)16-24(3)17-31(35)42-32/h8-21H,1-7H3
InChIKeyOSFYJBBOKYMIIV-UHFFFAOYSA-N
MW598.68 g/mol
LogP9.49
Rot. Bonds3

About 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine

22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine (PubChem CID 134317476) has the molecular formula C38H35N2O3P and a molecular weight of 598.68 g/mol. Its IUPAC name is 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine.

Molecular Properties

Compound Name22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine
PubChem CID134317476
Molecular FormulaC38H35N2O3P
Molecular Weight598.68 g/mol
Exact Mass598.24
IUPAC Name22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(C(C)(C)C)c2cc(C)cc5c2P4(=O)c2c(cc(C)cc2O3)O5)cc1
InChIInChI=1S/C38H35N2O3P/c1-22-8-12-26(13-9-22)39(27-14-10-23(2)11-15-27)28-20-30-36-34(21-28)43-33-19-25(4)18-32-37(33)44(36,41)35-29(40(30)38(5,6)7)16-24(3)17-31(35)42-32/h8-21H,1-7H3
InChIKeyOSFYJBBOKYMIIV-UHFFFAOYSA-N
XLogP9.49
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine?
The IUPAC name of 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine (CID 134317476) is 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine.
What is the SMILES notation for 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine?
The canonical SMILES for 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(C(C)(C)C)c2cc(C)cc5c2P4(=O)c2c(cc(C)cc2O3)O5)cc1.
What is the InChIKey of 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine?
The InChIKey is OSFYJBBOKYMIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N2O3P/c1-22-8-12-26(13-9-22)39(27-14-10-23(2)11-15-27)28-20-30-36-34(21-28)43-33-19-25(4)18-32-37(33)44(36,41)35-29(40(30)38(5,6)7)16-24(3)17-31(35)42-32/h8-21H,1-7H3.
What are the key properties of 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine?
22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine has a molecular weight of 598.68 g/mol, XLogP of 9.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-oxo-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine is sourced from PubChem (CID 134317476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).