2-decyl-4-(2-henicosylcyclopenta-1,3-dien-1-yl)-3H-1,3-azaphosphole

C39H70NP — CID 91804015

IUPAC2-decyl-4-(2-henicosylcyclopenta-1,3-dien-1-yl)-3H-1,3-azaphosphole
SMILESCCCCCCCCCCCCCCCCCCCCCC1=C(c2cnc(CCCCCCCCCC)[pH]2)CC=C1
InChIInChI=1S/C39H70NP/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31-36-32-30-33-37(36)38-35-40-39(41-38)34-29-27-25-12-10-8-6-4-2/h30,32,35,41H,3-29,31,33-34H2,1-2H3
InChIKeyAFMIAOKFBPGPNT-UHFFFAOYSA-N
MW583.97 g/mol
LogP14.33
Rot. Bonds30

About 2-decyl-4-(2-henicosylcyclopenta-1,3-dien-1-yl)-3H-1,3-azaphosphole

2-decyl-4-(2-henicosylcyclopenta-1,3-dien-1-yl)-3H-1,3-azaphosphole (PubChem CID 91804015) has the molecular formula C39H70NP and a molecular weight of 583.97 g/mol. Its IUPAC name is 2-decyl-4-(2-henicosylcyclopenta-1,3-dien-1-yl)-3H-1,3-azaphosphole.

Molecular Properties

Compound Name2-decyl-4-(2-henicosylcyclopenta-1,3-dien-1-yl)-3H-1,3-azaphosphole
PubChem CID91804015
Molecular FormulaC39H70NP
Molecular Weight583.97 g/mol
Exact Mass583.52
IUPAC Name2-decyl-4-(2-henicosylcyclopenta-1,3-dien-1-yl)-3H-1,3-azaphosphole
SMILESCCCCCCCCCCCCCCCCCCCCCC1=C(c2cnc(CCCCCCCCCC)[pH]2)CC=C1
InChIInChI=1S/C39H70NP/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31-36-32-30-33-37(36)38-35-40-39(41-38)34-29-27-25-12-10-8-6-4-2/h30,32,35,41H,3-29,31,33-34H2,1-2H3
InChIKeyAFMIAOKFBPGPNT-UHFFFAOYSA-N
XLogP14.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.97
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 20531351

Frequently Asked Questions

What is the IUPAC name of 2-decyl-4-(2-henicosylcyclopenta-1,3-dien-1-yl)-3H-1,3-azaphosphole?
The IUPAC name of 2-decyl-4-(2-henicosylcyclopenta-1,3-dien-1-yl)-3H-1,3-azaphosphole (CID 91804015) is 2-decyl-4-(2-henicosylcyclopenta-1,3-dien-1-yl)-3H-1,3-azaphosphole.
What is the SMILES notation for 2-decyl-4-(2-henicosylcyclopenta-1,3-dien-1-yl)-3H-1,3-azaphosphole?
The canonical SMILES for 2-decyl-4-(2-henicosylcyclopenta-1,3-dien-1-yl)-3H-1,3-azaphosphole is CCCCCCCCCCCCCCCCCCCCCC1=C(c2cnc(CCCCCCCCCC)[pH]2)CC=C1.
What is the InChIKey of 2-decyl-4-(2-henicosylcyclopenta-1,3-dien-1-yl)-3H-1,3-azaphosphole?
The InChIKey is AFMIAOKFBPGPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70NP/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31-36-32-30-33-37(36)38-35-40-39(41-38)34-29-27-25-12-10-8-6-4-2/h30,32,35,41H,3-29,31,33-34H2,1-2H3.
What are the key properties of 2-decyl-4-(2-henicosylcyclopenta-1,3-dien-1-yl)-3H-1,3-azaphosphole?
2-decyl-4-(2-henicosylcyclopenta-1,3-dien-1-yl)-3H-1,3-azaphosphole has a molecular weight of 583.97 g/mol, XLogP of 14.33, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-4-(2-henicosylcyclopenta-1,3-dien-1-yl)-3H-1,3-azaphosphole is sourced from PubChem (CID 91804015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).