buta-1,3-diene;(E)-3,4-dimethylpent-2-ene;[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite

C50H62O6P2 — CID 142925486

IUPACbuta-1,3-diene;(E)-3,4-dimethylpent-2-ene;[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite
SMILESC/C=C(\C)C(C)C.C=CC=C.CC(C)c1ccccc1OP(O)Oc1ccccc1-c1ccccc1OP(Oc1ccccc1C(C)C)Oc1ccccc1C(C)C
InChIInChI=1S/C39H42O6P2.C7H14.C4H6/c1-27(2)30-17-7-12-22-35(30)41-46(40)42-38-25-15-10-20-33(38)34-21-11-16-26-39(34)45-47(43-36-23-13-8-18-31(36)28(3)4)44-37-24-14-9-19-32(37)29(5)6;1-5-7(4)6(2)3;1-3-4-2/h7-29,40H,1-6H3;5-6H,1-4H3;3-4H,1-2H2/b;7-5+;
InChIKeyCJZCLOKBNMGWET-QVSSGMAGSA-N
MW820.99 g/mol
LogP16.13
Rot. Bonds16

About buta-1,3-diene;(E)-3,4-dimethylpent-2-ene;[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite

buta-1,3-diene;(E)-3,4-dimethylpent-2-ene;[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite (PubChem CID 142925486) has the molecular formula C50H62O6P2 and a molecular weight of 820.99 g/mol. Its IUPAC name is buta-1,3-diene;(E)-3,4-dimethylpent-2-ene;[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite.

Molecular Properties

Compound Namebuta-1,3-diene;(E)-3,4-dimethylpent-2-ene;[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite
PubChem CID142925486
Molecular FormulaC50H62O6P2
Molecular Weight820.99 g/mol
Exact Mass820.40
IUPAC Namebuta-1,3-diene;(E)-3,4-dimethylpent-2-ene;[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite
SMILESC/C=C(\C)C(C)C.C=CC=C.CC(C)c1ccccc1OP(O)Oc1ccccc1-c1ccccc1OP(Oc1ccccc1C(C)C)Oc1ccccc1C(C)C
InChIInChI=1S/C39H42O6P2.C7H14.C4H6/c1-27(2)30-17-7-12-22-35(30)41-46(40)42-38-25-15-10-20-33(38)34-21-11-16-26-39(34)45-47(43-36-23-13-8-18-31(36)28(3)4)44-37-24-14-9-19-32(37)29(5)6;1-5-7(4)6(2)3;1-3-4-2/h7-29,40H,1-6H3;5-6H,1-4H3;3-4H,1-2H2/b;7-5+;
InChIKeyCJZCLOKBNMGWET-QVSSGMAGSA-N
XLogP16.13
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.99
LogP ≤ 516.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite
CID 142925487
[8-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxy-9-oxo-10H-anthracen-1-yl] bis(2-propan-2-ylphenyl) phosphite
CID 142850207
1-propan-2-yl-2-prop-1-en-2-yloxybenzene
CID 22935766
[2,4-bis(2-propan-2-ylphenyl)phenyl] dihydrogen phosphite
CID 141189598
tris(2-butan-2-ylphenyl) phosphite
CID 18519322
chloro-phenyl-(2-propan-2-ylphenoxy)phosphane
CID 20820446
ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
ethane;1-methoxy-2-propan-2-ylbenzene
CID 142030907
tert-butyl [2-(4-fluorophenyl)phenyl] hydrogen phosphite
CID 22399482
hydroxy-oxo-(2-propan-2-ylphenoxy)phosphanium
CID 172760226
bis(2-nonylphenyl) hydrogen phosphite
CID 14876803
2-[(1Z)-buta-1,3-dienyl]-1,3,7-trimethyl-1-[(3Z)-penta-1,3-dien-2-yl]indene;1-methoxy-2-propan-2-ylbenzene
CID 153369353

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;(E)-3,4-dimethylpent-2-ene;[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite?
The IUPAC name of buta-1,3-diene;(E)-3,4-dimethylpent-2-ene;[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite (CID 142925486) is buta-1,3-diene;(E)-3,4-dimethylpent-2-ene;[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite.
What is the SMILES notation for buta-1,3-diene;(E)-3,4-dimethylpent-2-ene;[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite?
The canonical SMILES for buta-1,3-diene;(E)-3,4-dimethylpent-2-ene;[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite is C/C=C(\C)C(C)C.C=CC=C.CC(C)c1ccccc1OP(O)Oc1ccccc1-c1ccccc1OP(Oc1ccccc1C(C)C)Oc1ccccc1C(C)C.
What is the InChIKey of buta-1,3-diene;(E)-3,4-dimethylpent-2-ene;[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite?
The InChIKey is CJZCLOKBNMGWET-QVSSGMAGSA-N. The full InChI is InChI=1S/C39H42O6P2.C7H14.C4H6/c1-27(2)30-17-7-12-22-35(30)41-46(40)42-38-25-15-10-20-33(38)34-21-11-16-26-39(34)45-47(43-36-23-13-8-18-31(36)28(3)4)44-37-24-14-9-19-32(37)29(5)6;1-5-7(4)6(2)3;1-3-4-2/h7-29,40H,1-6H3;5-6H,1-4H3;3-4H,1-2H2/b;7-5+;.
What are the key properties of buta-1,3-diene;(E)-3,4-dimethylpent-2-ene;[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite?
buta-1,3-diene;(E)-3,4-dimethylpent-2-ene;[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite has a molecular weight of 820.99 g/mol, XLogP of 16.13, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;(E)-3,4-dimethylpent-2-ene;[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite is sourced from PubChem (CID 142925486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).