22-cyclohexa-2,4-dien-1-yl-8-aza-22-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,18,20-nonaene

C26H22NP — CID 142315670

IUPAC22-cyclohexa-2,4-dien-1-yl-8-aza-22-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,18,20-nonaene
SMILESC1=CCC2C(=C1)P(C1C=CC=CC1)C1=C2c2ccccc2Nc2ccccc21
InChIInChI=1S/C26H22NP/c1-2-10-18(11-3-1)28-24-17-9-6-14-21(24)25-19-12-4-7-15-22(19)27-23-16-8-5-13-20(23)26(25)28/h1-10,12-13,15-18,21,27H,11,14H2
InChIKeyDXKSHUKRGVCTMZ-UHFFFAOYSA-N
MW379.44 g/mol
LogP7.45
Rot. Bonds1

About 22-cyclohexa-2,4-dien-1-yl-8-aza-22-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,18,20-nonaene

22-cyclohexa-2,4-dien-1-yl-8-aza-22-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,18,20-nonaene (PubChem CID 142315670) has the molecular formula C26H22NP and a molecular weight of 379.44 g/mol. Its IUPAC name is 22-cyclohexa-2,4-dien-1-yl-8-aza-22-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,18,20-nonaene.

Molecular Properties

Compound Name22-cyclohexa-2,4-dien-1-yl-8-aza-22-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,18,20-nonaene
PubChem CID142315670
Molecular FormulaC26H22NP
Molecular Weight379.44 g/mol
Exact Mass379.15
IUPAC Name22-cyclohexa-2,4-dien-1-yl-8-aza-22-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,18,20-nonaene
SMILESC1=CCC2C(=C1)P(C1C=CC=CC1)C1=C2c2ccccc2Nc2ccccc21
InChIInChI=1S/C26H22NP/c1-2-10-18(11-3-1)28-24-17-9-6-14-21(24)25-19-12-4-7-15-22(19)27-23-16-8-5-13-20(23)26(25)28/h1-10,12-13,15-18,21,27H,11,14H2
InChIKeyDXKSHUKRGVCTMZ-UHFFFAOYSA-N
XLogP7.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 22-cyclohexa-2,4-dien-1-yl-8-aza-22-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-cyclohexa-2,4-dien-1-yl-8-aza-22-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,18,20-nonaene?
The IUPAC name of 22-cyclohexa-2,4-dien-1-yl-8-aza-22-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,18,20-nonaene (CID 142315670) is 22-cyclohexa-2,4-dien-1-yl-8-aza-22-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,18,20-nonaene.
What is the SMILES notation for 22-cyclohexa-2,4-dien-1-yl-8-aza-22-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,18,20-nonaene?
The canonical SMILES for 22-cyclohexa-2,4-dien-1-yl-8-aza-22-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,18,20-nonaene is C1=CCC2C(=C1)P(C1C=CC=CC1)C1=C2c2ccccc2Nc2ccccc21.
What is the InChIKey of 22-cyclohexa-2,4-dien-1-yl-8-aza-22-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,18,20-nonaene?
The InChIKey is DXKSHUKRGVCTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22NP/c1-2-10-18(11-3-1)28-24-17-9-6-14-21(24)25-19-12-4-7-15-22(19)27-23-16-8-5-13-20(23)26(25)28/h1-10,12-13,15-18,21,27H,11,14H2.
What are the key properties of 22-cyclohexa-2,4-dien-1-yl-8-aza-22-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,18,20-nonaene?
22-cyclohexa-2,4-dien-1-yl-8-aza-22-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,18,20-nonaene has a molecular weight of 379.44 g/mol, XLogP of 7.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22-cyclohexa-2,4-dien-1-yl-8-aza-22-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,18,20-nonaene is sourced from PubChem (CID 142315670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).