[(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane

C33H32NO2P — CID 118360675

IUPAC[(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane
SMILESCc1cccc2c1O[C@]13Oc4c(cccc4P(c4ccccc4)c4ccccc4)C[C@H]1CN(C)C[C@@H]3C2
InChIInChI=1S/C33H32NO2P/c1-23-11-9-12-24-19-26-21-34(2)22-27-20-25-13-10-18-30(32(25)36-33(26,27)35-31(23)24)37(28-14-5-3-6-15-28)29-16-7-4-8-17-29/h3-18,26-27H,19-22H2,1-2H3/t26-,27-,33+/m0/s1
InChIKeyNRWONLGZYOLUJM-ZTMGNVKNSA-N
MW505.60 g/mol
LogP5.20
Rot. Bonds3

About [(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane

[(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane (PubChem CID 118360675) has the molecular formula C33H32NO2P and a molecular weight of 505.60 g/mol. Its IUPAC name is [(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane.

Molecular Properties

Compound Name[(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane
PubChem CID118360675
Molecular FormulaC33H32NO2P
Molecular Weight505.60 g/mol
Exact Mass505.22
IUPAC Name[(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane
SMILESCc1cccc2c1O[C@]13Oc4c(cccc4P(c4ccccc4)c4ccccc4)C[C@H]1CN(C)C[C@@H]3C2
InChIInChI=1S/C33H32NO2P/c1-23-11-9-12-24-19-26-21-34(2)22-27-20-25-13-10-18-30(32(25)36-33(26,27)35-31(23)24)37(28-14-5-3-6-15-28)29-16-7-4-8-17-29/h3-18,26-27H,19-22H2,1-2H3/t26-,27-,33+/m0/s1
InChIKeyNRWONLGZYOLUJM-ZTMGNVKNSA-N
XLogP5.20
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane?
The IUPAC name of [(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane (CID 118360675) is [(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane.
What is the SMILES notation for [(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane?
The canonical SMILES for [(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane is Cc1cccc2c1O[C@]13Oc4c(cccc4P(c4ccccc4)c4ccccc4)C[C@H]1CN(C)C[C@@H]3C2.
What is the InChIKey of [(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane?
The InChIKey is NRWONLGZYOLUJM-ZTMGNVKNSA-N. The full InChI is InChI=1S/C33H32NO2P/c1-23-11-9-12-24-19-26-21-34(2)22-27-20-25-13-10-18-30(32(25)36-33(26,27)35-31(23)24)37(28-14-5-3-6-15-28)29-16-7-4-8-17-29/h3-18,26-27H,19-22H2,1-2H3/t26-,27-,33+/m0/s1.
What are the key properties of [(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane?
[(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane has a molecular weight of 505.60 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane is sourced from PubChem (CID 118360675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).