4,6,12,14,19,21-hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene

C43H61O3P — CID 15902282

IUPAC4,6,12,14,19,21-hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP1Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)C2c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C43H61O3P/c1-38(2,3)25-19-28-34-29-20-26(39(4,5)6)23-32(42(13,14)15)36(29)45-47(44-35(28)31(22-25)41(10,11)12)46-37-30(34)21-27(40(7,8)9)24-33(37)43(16,17)18/h19-24,34H,1-18H3
InChIKeyYLRQFQRVZGCTLY-UHFFFAOYSA-N
MW656.93 g/mol
LogP13.04
Rot. Bonds

About 4,6,12,14,19,21-hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene

4,6,12,14,19,21-hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene (PubChem CID 15902282) has the molecular formula C43H61O3P and a molecular weight of 656.93 g/mol. Its IUPAC name is 4,6,12,14,19,21-hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene.

Molecular Properties

Compound Name4,6,12,14,19,21-hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene
PubChem CID15902282
Molecular FormulaC43H61O3P
Molecular Weight656.93 g/mol
Exact Mass656.44
IUPAC Name4,6,12,14,19,21-hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP1Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)C2c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C43H61O3P/c1-38(2,3)25-19-28-34-29-20-26(39(4,5)6)23-32(42(13,14)15)36(29)45-47(44-35(28)31(22-25)41(10,11)12)46-37-30(34)21-27(40(7,8)9)24-33(37)43(16,17)18/h19-24,34H,1-18H3
InChIKeyYLRQFQRVZGCTLY-UHFFFAOYSA-N
XLogP13.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.93
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,6,12,14,19,21-hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene with MolForge

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Related Compounds

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CID 93207
Tris(2,4-DI-tert-butylphenyl)phosphate
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2,6-Bis(4-methyl-6-tert-butyl-salicyl)-4-methylphenol
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Bis(2,4-di-tert-butyl-6-methyl phenyl) ethyl phosphite
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2,2'-Methylenebis(4,6-di-tert-butylphenyl) 2-ethylhexyl phosphite
CID 19996246
Lithium 2,2'-methylenebis(4,6-di-tert-butylphenyl)phosphate
CID 23671856
Sodium bis(2,2-methylene-bis(4,6-di-tert-butylphenyl)phosphate)
CID 23674278
1,3,7,9-tetratert-butyl-11-fluoro-5-methyl-5H-benzo(d)(1,3,2)benzodioxaphosphocine
CID 86348
12H-Dibenzo[d,g][1,3,2]dioxaphosphocin, 4,8-dicyclohexyl-6-hydroxy-2,10-dimethyl-
CID 166434
Aluminium hydroxybis[2,2'-methylen-bis(4,6-di-tert-butylphenyl)phosphate]
CID 16686081
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CID 111787

Frequently Asked Questions

What is the IUPAC name of 4,6,12,14,19,21-hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene?
The IUPAC name of 4,6,12,14,19,21-hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene (CID 15902282) is 4,6,12,14,19,21-hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene.
What is the SMILES notation for 4,6,12,14,19,21-hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene?
The canonical SMILES for 4,6,12,14,19,21-hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP1Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)C2c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 4,6,12,14,19,21-hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene?
The InChIKey is YLRQFQRVZGCTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61O3P/c1-38(2,3)25-19-28-34-29-20-26(39(4,5)6)23-32(42(13,14)15)36(29)45-47(44-35(28)31(22-25)41(10,11)12)46-37-30(34)21-27(40(7,8)9)24-33(37)43(16,17)18/h19-24,34H,1-18H3.
What are the key properties of 4,6,12,14,19,21-hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene?
4,6,12,14,19,21-hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene has a molecular weight of 656.93 g/mol, XLogP of 13.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,12,14,19,21-hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene is sourced from PubChem (CID 15902282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).