1-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-4-(4-tert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-1,4-diazepane

C33H34N2O4P2 — CID 129258013

IUPAC1-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-4-(4-tert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-1,4-diazepane
SMILESCC(C)(C)c1cccc2c1op(N1CCCN(p3oc4ccccc4c4ccccc4o3)CC1)oc1ccccc12
InChIInChI=1S/C33H34N2O4P2/c1-33(2,3)28-16-10-15-27-26-14-6-9-19-31(26)38-41(39-32(27)28)35-21-11-20-34(22-23-35)40-36-29-17-7-4-12-24(29)25-13-5-8-18-30(25)37-40/h4-10,12-19H,11,20-23H2,1-3H3
InChIKeyNFVWJULFWDNVDR-UHFFFAOYSA-N
MW584.59 g/mol
LogP10.17
Rot. Bonds2

About 1-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-4-(4-tert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-1,4-diazepane

1-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-4-(4-tert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-1,4-diazepane (PubChem CID 129258013) has the molecular formula C33H34N2O4P2 and a molecular weight of 584.59 g/mol. Its IUPAC name is 1-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-4-(4-tert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-4-(4-tert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-1,4-diazepane
PubChem CID129258013
Molecular FormulaC33H34N2O4P2
Molecular Weight584.59 g/mol
Exact Mass584.20
IUPAC Name1-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-4-(4-tert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-1,4-diazepane
SMILESCC(C)(C)c1cccc2c1op(N1CCCN(p3oc4ccccc4c4ccccc4o3)CC1)oc1ccccc12
InChIInChI=1S/C33H34N2O4P2/c1-33(2,3)28-16-10-15-27-26-14-6-9-19-31(26)38-41(39-32(27)28)35-21-11-20-34(22-23-35)40-36-29-17-7-4-12-24(29)25-13-5-8-18-30(25)37-40/h4-10,12-19H,11,20-23H2,1-3H3
InChIKeyNFVWJULFWDNVDR-UHFFFAOYSA-N
XLogP10.17
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.59
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-4-(4-tert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-4-(4-tert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-1,4-diazepane?
The IUPAC name of 1-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-4-(4-tert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-1,4-diazepane (CID 129258013) is 1-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-4-(4-tert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-1,4-diazepane.
What is the SMILES notation for 1-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-4-(4-tert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-1,4-diazepane?
The canonical SMILES for 1-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-4-(4-tert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-1,4-diazepane is CC(C)(C)c1cccc2c1op(N1CCCN(p3oc4ccccc4c4ccccc4o3)CC1)oc1ccccc12.
What is the InChIKey of 1-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-4-(4-tert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-1,4-diazepane?
The InChIKey is NFVWJULFWDNVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4P2/c1-33(2,3)28-16-10-15-27-26-14-6-9-19-31(26)38-41(39-32(27)28)35-21-11-20-34(22-23-35)40-36-29-17-7-4-12-24(29)25-13-5-8-18-30(25)37-40/h4-10,12-19H,11,20-23H2,1-3H3.
What are the key properties of 1-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-4-(4-tert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-1,4-diazepane?
1-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-4-(4-tert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-1,4-diazepane has a molecular weight of 584.59 g/mol, XLogP of 10.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-4-(4-tert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-1,4-diazepane is sourced from PubChem (CID 129258013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).