cyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane

C27H29N2P — CID 102585015

IUPACcyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane
SMILESc1ccc(P(/C2=N/c3ccccc3CCc3ccccc3N2)C2CCCCC2)cc1
InChIInChI=1S/C27H29N2P/c1-3-13-23(14-4-1)30(24-15-5-2-6-16-24)27-28-25-17-9-7-11-21(25)19-20-22-12-8-10-18-26(22)29-27/h1,3-4,7-14,17-18,24H,2,5-6,15-16,19-20H2,(H,28,29)
InChIKeyBIPZJUMPGFBQOB-UHFFFAOYSA-N
MW412.52 g/mol
LogP7.02
Rot. Bonds3

About cyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane

cyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane (PubChem CID 102585015) has the molecular formula C27H29N2P and a molecular weight of 412.52 g/mol. Its IUPAC name is cyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane.

Molecular Properties

Compound Namecyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane
PubChem CID102585015
Molecular FormulaC27H29N2P
Molecular Weight412.52 g/mol
Exact Mass412.21
IUPAC Namecyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane
SMILESc1ccc(P(/C2=N/c3ccccc3CCc3ccccc3N2)C2CCCCC2)cc1
InChIInChI=1S/C27H29N2P/c1-3-13-23(14-4-1)30(24-15-5-2-6-16-24)27-28-25-17-9-7-11-21(25)19-20-22-12-8-10-18-26(22)29-27/h1,3-4,7-14,17-18,24H,2,5-6,15-16,19-20H2,(H,28,29)
InChIKeyBIPZJUMPGFBQOB-UHFFFAOYSA-N
XLogP7.02
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane?
The IUPAC name of cyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane (CID 102585015) is cyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane.
What is the SMILES notation for cyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane?
The canonical SMILES for cyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane is c1ccc(P(/C2=N/c3ccccc3CCc3ccccc3N2)C2CCCCC2)cc1.
What is the InChIKey of cyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane?
The InChIKey is BIPZJUMPGFBQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2P/c1-3-13-23(14-4-1)30(24-15-5-2-6-16-24)27-28-25-17-9-7-11-21(25)19-20-22-12-8-10-18-26(22)29-27/h1,3-4,7-14,17-18,24H,2,5-6,15-16,19-20H2,(H,28,29).
What are the key properties of cyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane?
cyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane has a molecular weight of 412.52 g/mol, XLogP of 7.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane is sourced from PubChem (CID 102585015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).