CID 158305380

C73H87B2O6P3 — CID 158305380

IUPAC—
SMILESCCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(OP2Oc3ccccc3-c3ccccc32)cc1C.Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2OP2Oc3ccccc3-c3ccccc32)c(O)c(C(C)(C)C)c1.[3H]B([B])P
InChIInChI=1S/C38H45O3P.C35H39O3P.B2H3P/c1-10-15-26(29-22-31(37(4,5)6)33(39)20-24(29)2)30-23-32(38(7,8)9)35(21-25(30)3)41-42-36-19-14-12-17-28(36)27-16-11-13-18-34(27)40-42;1-22-17-24(32(36)28(19-22)34(3,4)5)21-25-18-23(2)20-29(35(6,7)8)33(25)38-39-31-16-12-10-14-27(31)26-13-9-11-15-30(26)37-39;1-2-3/h11-14,16-23,26,39H,10,15H2,1-9H3;9-20,36H,21H2,1-8H3;2H,3H2/i;;2T
InChIKeyGFXZXTAURTXJIF-IRKISQMASA-N
MW1177.05 g/mol
LogP19.18
Rot. Bonds10

About CID 158305380

CID 158305380 (PubChem CID 158305380) has the molecular formula C73H87B2O6P3 and a molecular weight of 1177.05 g/mol.

Molecular Properties

Compound NameCID 158305380
PubChem CID158305380
Molecular FormulaC73H87B2O6P3
Molecular Weight1177.05 g/mol
Exact Mass1176.60
IUPAC Name—
SMILESCCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(OP2Oc3ccccc3-c3ccccc32)cc1C.Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2OP2Oc3ccccc3-c3ccccc32)c(O)c(C(C)(C)C)c1.[3H]B([B])P
InChIInChI=1S/C38H45O3P.C35H39O3P.B2H3P/c1-10-15-26(29-22-31(37(4,5)6)33(39)20-24(29)2)30-23-32(38(7,8)9)35(21-25(30)3)41-42-36-19-14-12-17-28(36)27-16-11-13-18-34(27)40-42;1-22-17-24(32(36)28(19-22)34(3,4)5)21-25-18-23(2)20-29(35(6,7)8)33(25)38-39-31-16-12-10-14-27(31)26-13-9-11-15-30(26)37-39;1-2-3/h11-14,16-23,26,39H,10,15H2,1-9H3;9-20,36H,21H2,1-8H3;2H,3H2/i;;2T
InChIKeyGFXZXTAURTXJIF-IRKISQMASA-N
XLogP19.18
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.05
LogP ≤ 519.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
CID 162123967
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione
CID 162197740
(2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate
CID 70555095
bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;4-butyl-2-tert-butyl-5-methylphenol
CID 175213832
6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine
CID 23454640
2-tert-butyl-4-[1-[5-tert-butyl-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]butyl]-5-methylphenol;1,3-ditert-butyl-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylbenzene;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159751212
bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol
CID 157052556
2-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methyl-6-pentan-2-ylphenol;ethane
CID 142998907
2-[(2-but-1-en-2-yloxy-3-tert-butyl-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenol
CID 22974767
6-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3,5-ditert-butylphenoxy)benzo[c][2,1]benzoxaphosphinine;6-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyphenoxy)benzo[c][2,1]benzoxaphosphinine;6-(3-benzo[c][2,1]benzoxaphosphinin-6-yloxyphenoxy)benzo[c][2,1]benzoxaphosphinine;6-(4-benzo[c][2,1]benzoxaphosphinin-6-yloxyphenoxy)benzo[c][2,1]benzoxaphosphinine;2,4-ditert-butyl-6-[2-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenoxy]benzo[c][1,2]benzoxaphosphinine;4-methyl-6-[2-(4-methylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenoxy]benzo[c][1,2]benzoxaphosphinine
CID 160922561
2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol
CID 139724526
2-[[2-[[4,6-bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenoxy]-1,3,5-triazin-2-yl]oxy]-3-tert-butyl-5-methylphenyl]methyl]-6-tert-butyl-4-methylphenol
CID 20556676

Frequently Asked Questions

What is the IUPAC name of CID 158305380?
The IUPAC name of CID 158305380 (CID 158305380) is not available.
What is the SMILES notation for CID 158305380?
The canonical SMILES for CID 158305380 is CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(OP2Oc3ccccc3-c3ccccc32)cc1C.Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2OP2Oc3ccccc3-c3ccccc32)c(O)c(C(C)(C)C)c1.[3H]B([B])P.
What is the InChIKey of CID 158305380?
The InChIKey is GFXZXTAURTXJIF-IRKISQMASA-N. The full InChI is InChI=1S/C38H45O3P.C35H39O3P.B2H3P/c1-10-15-26(29-22-31(37(4,5)6)33(39)20-24(29)2)30-23-32(38(7,8)9)35(21-25(30)3)41-42-36-19-14-12-17-28(36)27-16-11-13-18-34(27)40-42;1-22-17-24(32(36)28(19-22)34(3,4)5)21-25-18-23(2)20-29(35(6,7)8)33(25)38-39-31-16-12-10-14-27(31)26-13-9-11-15-30(26)37-39;1-2-3/h11-14,16-23,26,39H,10,15H2,1-9H3;9-20,36H,21H2,1-8H3;2H,3H2/i;;2T.
What are the key properties of CID 158305380?
CID 158305380 has a molecular weight of 1177.05 g/mol, XLogP of 19.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158305380 is sourced from PubChem (CID 158305380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).