dibenzyl [1,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-3-yl] phosphate

C42H47N2O7P — CID 73204711

IUPACdibenzyl [1,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-3-yl] phosphate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc21
InChIInChI=1S/C42H47N2O7P/c1-30(2)14-11-15-31(3)16-12-17-32(4)24-25-44-37-26-35(27-39(46)41(37)43-40-36(42(44)47)22-13-23-38(40)45)51-52(48,49-28-33-18-7-5-8-19-33)50-29-34-20-9-6-10-21-34/h5-10,13-14,16,18-24,26-27,43,45-46H,11-12,15,17,25,28-29H2,1-4H3
InChIKeyRILNZBZHCNHDJJ-UHFFFAOYSA-N
MW722.82 g/mol
LogP11.14
Rot. Bonds16

About dibenzyl [1,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-3-yl] phosphate

dibenzyl [1,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-3-yl] phosphate (PubChem CID 73204711) has the molecular formula C42H47N2O7P and a molecular weight of 722.82 g/mol. Its IUPAC name is dibenzyl [1,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-3-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [1,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-3-yl] phosphate
PubChem CID73204711
Molecular FormulaC42H47N2O7P
Molecular Weight722.82 g/mol
Exact Mass722.31
IUPAC Namedibenzyl [1,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-3-yl] phosphate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc21
InChIInChI=1S/C42H47N2O7P/c1-30(2)14-11-15-31(3)16-12-17-32(4)24-25-44-37-26-35(27-39(46)41(37)43-40-36(42(44)47)22-13-23-38(40)45)51-52(48,49-28-33-18-7-5-8-19-33)50-29-34-20-9-6-10-21-34/h5-10,13-14,16,18-24,26-27,43,45-46H,11-12,15,17,25,28-29H2,1-4H3
InChIKeyRILNZBZHCNHDJJ-UHFFFAOYSA-N
XLogP11.14
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.82
LogP ≤ 511.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzyl [1,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-3-yl] phosphate?
The IUPAC name of dibenzyl [1,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-3-yl] phosphate (CID 73204711) is dibenzyl [1,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-3-yl] phosphate.
What is the SMILES notation for dibenzyl [1,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-3-yl] phosphate?
The canonical SMILES for dibenzyl [1,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-3-yl] phosphate is CC(C)=CCCC(C)=CCCC(C)=CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc21.
What is the InChIKey of dibenzyl [1,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-3-yl] phosphate?
The InChIKey is RILNZBZHCNHDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N2O7P/c1-30(2)14-11-15-31(3)16-12-17-32(4)24-25-44-37-26-35(27-39(46)41(37)43-40-36(42(44)47)22-13-23-38(40)45)51-52(48,49-28-33-18-7-5-8-19-33)50-29-34-20-9-6-10-21-34/h5-10,13-14,16,18-24,26-27,43,45-46H,11-12,15,17,25,28-29H2,1-4H3.
What are the key properties of dibenzyl [1,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-3-yl] phosphate?
dibenzyl [1,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-3-yl] phosphate has a molecular weight of 722.82 g/mol, XLogP of 11.14, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [1,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-3-yl] phosphate is sourced from PubChem (CID 73204711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).