1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine

C29H41O2P — CID 172720375

IUPAC1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(C1CCCCC1)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C29H41O2P/c1-19-14-21-18-22-15-20(2)17-25(29(6,7)8)27(22)31-32(23-12-10-9-11-13-23)30-26(21)24(16-19)28(3,4)5/h14-17,23H,9-13,18H2,1-8H3
InChIKeyGKUWVWCIBGSHFO-UHFFFAOYSA-N
MW452.62 g/mol
LogP8.91
Rot. Bonds1

About 1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine

1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 172720375) has the molecular formula C29H41O2P and a molecular weight of 452.62 g/mol. Its IUPAC name is 1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID172720375
Molecular FormulaC29H41O2P
Molecular Weight452.62 g/mol
Exact Mass452.28
IUPAC Name1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(C1CCCCC1)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C29H41O2P/c1-19-14-21-18-22-15-20(2)17-25(29(6,7)8)27(22)31-32(23-12-10-9-11-13-23)30-26(21)24(16-19)28(3,4)5/h14-17,23H,9-13,18H2,1-8H3
InChIKeyGKUWVWCIBGSHFO-UHFFFAOYSA-N
XLogP8.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine with MolForge

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

Launch Full Analysis

Related Compounds

1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
CID 631871
1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium
CID 6365061
N-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine
CID 22909918
1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine
CID 22607044
1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 18358497
2-tert-butyl-6-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol
CID 139724529
1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 140526541
CID 59444465
CID 59444465
2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
CID 139724522
4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene
CID 101105136
2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol
CID 139758311
(4S)-8-tert-butyl-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 79014174

Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 172720375) is 1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine is Cc1cc2c(c(C(C)(C)C)c1)OP(C1CCCCC1)Oc1c(cc(C)cc1C(C)(C)C)C2.
What is the InChIKey of 1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is GKUWVWCIBGSHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41O2P/c1-19-14-21-18-22-15-20(2)17-25(29(6,7)8)27(22)31-32(23-12-10-9-11-13-23)30-26(21)24(16-19)28(3,4)5/h14-17,23H,9-13,18H2,1-8H3.
What are the key properties of 1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 452.62 g/mol, XLogP of 8.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 172720375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).