[(10S,14S)-10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-7,15(24),16,18,20,22-hexaen-18-yl]-diphenylphosphane

C38H40NP — CID 164672173

IUPAC[(10S,14S)-10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-7,15(24),16,18,20,22-hexaen-18-yl]-diphenylphosphane
SMILESC[C@]12CC=CCC1CCC1C2CC[C@]2(C)c3nc4c(P(c5ccccc5)c5ccccc5)cccc4cc3CC12
InChIInChI=1S/C38H40NP/c1-37-22-10-9-13-28(37)19-20-31-32(37)21-23-38(2)33(31)25-27-24-26-12-11-18-34(35(26)39-36(27)38)40(29-14-5-3-6-15-29)30-16-7-4-8-17-30/h3-12,14-18,24,28,31-33H,13,19-23,25H2,1-2H3/t28?,31?,32?,33?,37-,38-/m0/s1
InChIKeyIUTDURJXSXEYMW-TUKKXHRFSA-N
MW541.72 g/mol
LogP8.22
Rot. Bonds3

About [(10S,14S)-10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-7,15(24),16,18,20,22-hexaen-18-yl]-diphenylphosphane

[(10S,14S)-10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-7,15(24),16,18,20,22-hexaen-18-yl]-diphenylphosphane (PubChem CID 164672173) has the molecular formula C38H40NP and a molecular weight of 541.72 g/mol. Its IUPAC name is [(10S,14S)-10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-7,15(24),16,18,20,22-hexaen-18-yl]-diphenylphosphane.

Molecular Properties

Compound Name[(10S,14S)-10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-7,15(24),16,18,20,22-hexaen-18-yl]-diphenylphosphane
PubChem CID164672173
Molecular FormulaC38H40NP
Molecular Weight541.72 g/mol
Exact Mass541.29
IUPAC Name[(10S,14S)-10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-7,15(24),16,18,20,22-hexaen-18-yl]-diphenylphosphane
SMILESC[C@]12CC=CCC1CCC1C2CC[C@]2(C)c3nc4c(P(c5ccccc5)c5ccccc5)cccc4cc3CC12
InChIInChI=1S/C38H40NP/c1-37-22-10-9-13-28(37)19-20-31-32(37)21-23-38(2)33(31)25-27-24-26-12-11-18-34(35(26)39-36(27)38)40(29-14-5-3-6-15-29)30-16-7-4-8-17-30/h3-12,14-18,24,28,31-33H,13,19-23,25H2,1-2H3/t28?,31?,32?,33?,37-,38-/m0/s1
InChIKeyIUTDURJXSXEYMW-TUKKXHRFSA-N
XLogP8.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(10S,14S)-10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-7,15(24),16,18,20,22-hexaen-18-yl]-diphenylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10S,14S)-10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-7,15(24),16,18,20,22-hexaen-18-yl]-diphenylphosphane?
The IUPAC name of [(10S,14S)-10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-7,15(24),16,18,20,22-hexaen-18-yl]-diphenylphosphane (CID 164672173) is [(10S,14S)-10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-7,15(24),16,18,20,22-hexaen-18-yl]-diphenylphosphane.
What is the SMILES notation for [(10S,14S)-10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-7,15(24),16,18,20,22-hexaen-18-yl]-diphenylphosphane?
The canonical SMILES for [(10S,14S)-10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-7,15(24),16,18,20,22-hexaen-18-yl]-diphenylphosphane is C[C@]12CC=CCC1CCC1C2CC[C@]2(C)c3nc4c(P(c5ccccc5)c5ccccc5)cccc4cc3CC12.
What is the InChIKey of [(10S,14S)-10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-7,15(24),16,18,20,22-hexaen-18-yl]-diphenylphosphane?
The InChIKey is IUTDURJXSXEYMW-TUKKXHRFSA-N. The full InChI is InChI=1S/C38H40NP/c1-37-22-10-9-13-28(37)19-20-31-32(37)21-23-38(2)33(31)25-27-24-26-12-11-18-34(35(26)39-36(27)38)40(29-14-5-3-6-15-29)30-16-7-4-8-17-30/h3-12,14-18,24,28,31-33H,13,19-23,25H2,1-2H3/t28?,31?,32?,33?,37-,38-/m0/s1.
What are the key properties of [(10S,14S)-10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-7,15(24),16,18,20,22-hexaen-18-yl]-diphenylphosphane?
[(10S,14S)-10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-7,15(24),16,18,20,22-hexaen-18-yl]-diphenylphosphane has a molecular weight of 541.72 g/mol, XLogP of 8.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,14S)-10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-7,15(24),16,18,20,22-hexaen-18-yl]-diphenylphosphane is sourced from PubChem (CID 164672173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).