2,2,7-triphenyl-1-aza-2λ5-phosphacyclohepta-1,6-diene

C23H22NP — CID 100981586

IUPAC2,2,7-triphenyl-1-aza-2λ5-phosphacyclohepta-1,6-diene
SMILESC1=C(c2ccccc2)N=P(c2ccccc2)(c2ccccc2)CCC1
InChIInChI=1S/C23H22NP/c1-4-12-20(13-5-1)23-18-10-11-19-25(24-23,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-18H,10-11,19H2
InChIKeyWSHKJTCHSIAQHG-UHFFFAOYSA-N
MW343.41 g/mol
LogP5.67
Rot. Bonds3

About 2,2,7-triphenyl-1-aza-2λ5-phosphacyclohepta-1,6-diene

2,2,7-triphenyl-1-aza-2λ5-phosphacyclohepta-1,6-diene (PubChem CID 100981586) has the molecular formula C23H22NP and a molecular weight of 343.41 g/mol. Its IUPAC name is 2,2,7-triphenyl-1-aza-2λ5-phosphacyclohepta-1,6-diene.

Molecular Properties

Compound Name2,2,7-triphenyl-1-aza-2λ5-phosphacyclohepta-1,6-diene
PubChem CID100981586
Molecular FormulaC23H22NP
Molecular Weight343.41 g/mol
Exact Mass343.15
IUPAC Name2,2,7-triphenyl-1-aza-2λ5-phosphacyclohepta-1,6-diene
SMILESC1=C(c2ccccc2)N=P(c2ccccc2)(c2ccccc2)CCC1
InChIInChI=1S/C23H22NP/c1-4-12-20(13-5-1)23-18-10-11-19-25(24-23,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-18H,10-11,19H2
InChIKeyWSHKJTCHSIAQHG-UHFFFAOYSA-N
XLogP5.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.41
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-diphenyl-8-(trichloromethyl)-1,7-diaza-2λ5-phosphacycloocta-1,7-diene
CID 10739727
3-phenyl-5,6-dihydro-4H-indole
CID 10081370
2,6-diphenyl-3,4-dihydropyridine;yttrium
CID 59738556
1,1'-biphenyl;cycloheptane
CID 174877368
1,1,3,3,7,7,9,9-octakis-phenyl-1λ5,3λ5,7λ5,9λ5-tetraphosphacyclododeca-1,2,7,8-tetraene
CID 177449424
1,1,3,3-tetraphenyl-1λ5,3λ5-diphosphacyclohepta-1,2-diene
CID 23416550
1-(4-phenylphenyl)cycloheptene
CID 58982123
methyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate
CID 91287209
benzene;tris(1,1'-biphenyl)
CID 162155747
1,1,2-triphenyl-3H-phosphindole
CID 135051318
3-phenylcyclohept-3-en-1-one
CID 100969952
(6-fluorocyclohexen-1-yl)benzene
CID 102284062

Frequently Asked Questions

What is the IUPAC name of 2,2,7-triphenyl-1-aza-2λ5-phosphacyclohepta-1,6-diene?
The IUPAC name of 2,2,7-triphenyl-1-aza-2λ5-phosphacyclohepta-1,6-diene (CID 100981586) is 2,2,7-triphenyl-1-aza-2λ5-phosphacyclohepta-1,6-diene.
What is the SMILES notation for 2,2,7-triphenyl-1-aza-2λ5-phosphacyclohepta-1,6-diene?
The canonical SMILES for 2,2,7-triphenyl-1-aza-2λ5-phosphacyclohepta-1,6-diene is C1=C(c2ccccc2)N=P(c2ccccc2)(c2ccccc2)CCC1.
What is the InChIKey of 2,2,7-triphenyl-1-aza-2λ5-phosphacyclohepta-1,6-diene?
The InChIKey is WSHKJTCHSIAQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22NP/c1-4-12-20(13-5-1)23-18-10-11-19-25(24-23,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-18H,10-11,19H2.
What are the key properties of 2,2,7-triphenyl-1-aza-2λ5-phosphacyclohepta-1,6-diene?
2,2,7-triphenyl-1-aza-2λ5-phosphacyclohepta-1,6-diene has a molecular weight of 343.41 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-triphenyl-1-aza-2λ5-phosphacyclohepta-1,6-diene is sourced from PubChem (CID 100981586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).