CID 159099176

C29H45AlO5P — CID 159099176

IUPAC—
SMILESCC(C)Cc1cc2c(c(C(C)(C)C)c1)OP(=O)(O[AlH])Oc1c(cc(CC(C)C)cc1C(C)(C)C)C2.O
InChIInChI=1S/C29H43O4P.Al.H2O.H/c1-18(2)11-20-13-22-17-23-14-21(12-19(3)4)16-25(29(8,9)10)27(23)33-34(30,31)32-26(22)24(15-20)28(5,6)7;;;/h13-16,18-19H,11-12,17H2,1-10H3,(H,30,31);;1H2;/q;+1;;/p-1
InChIKeyXTBRZNAOMWRTBI-UHFFFAOYSA-M
MW531.63 g/mol
LogP7.16
Rot. Bonds5

About CID 159099176

CID 159099176 (PubChem CID 159099176) has the molecular formula C29H45AlO5P and a molecular weight of 531.63 g/mol.

Molecular Properties

Compound NameCID 159099176
PubChem CID159099176
Molecular FormulaC29H45AlO5P
Molecular Weight531.63 g/mol
Exact Mass531.28
IUPAC Name—
SMILESCC(C)Cc1cc2c(c(C(C)(C)C)c1)OP(=O)(O[AlH])Oc1c(cc(CC(C)C)cc1C(C)(C)C)C2.O
InChIInChI=1S/C29H43O4P.Al.H2O.H/c1-18(2)11-20-13-22-17-23-14-21(12-19(3)4)16-25(29(8,9)10)27(23)33-34(30,31)32-26(22)24(15-20)28(5,6)7;;;/h13-16,18-19H,11-12,17H2,1-10H3,(H,30,31);;1H2;/q;+1;;/p-1
InChIKeyXTBRZNAOMWRTBI-UHFFFAOYSA-M
XLogP7.16
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1,3,7,9-tetratert-butyl-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
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2,6-ditert-butyl-4-(2-methylpropyl)phenol
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2-tert-butyl-1-fluoro-4-(2-methylpropyl)benzene
CID 139403851
1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 24860053
2-tert-butyl-6-[2-[3-tert-butyl-2-hydroxy-5-(2-methylpropyl)phenyl]ethyl]-4-(2-methylpropyl)phenol
CID 19979422
5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one
CID 137398584
2-(2,2-dimethylpropyl)-6-(2-methylpropyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 130352020
3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 53312471
sodium 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 162232657
sodium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide
CID 23709252

Frequently Asked Questions

What is the IUPAC name of CID 159099176?
The IUPAC name of CID 159099176 (CID 159099176) is not available.
What is the SMILES notation for CID 159099176?
The canonical SMILES for CID 159099176 is CC(C)Cc1cc2c(c(C(C)(C)C)c1)OP(=O)(O[AlH])Oc1c(cc(CC(C)C)cc1C(C)(C)C)C2.O.
What is the InChIKey of CID 159099176?
The InChIKey is XTBRZNAOMWRTBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H43O4P.Al.H2O.H/c1-18(2)11-20-13-22-17-23-14-21(12-19(3)4)16-25(29(8,9)10)27(23)33-34(30,31)32-26(22)24(15-20)28(5,6)7;;;/h13-16,18-19H,11-12,17H2,1-10H3,(H,30,31);;1H2;/q;+1;;/p-1.
What are the key properties of CID 159099176?
CID 159099176 has a molecular weight of 531.63 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159099176 is sourced from PubChem (CID 159099176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).