2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one

C77H100O7P2Si2 — CID 10129832

IUPAC2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one
SMILESCc1cc(C)c(-c2cc(-c3cc(-c4c(C)cc(C)cc4C)cc(C(C)(C)C)c3Op3oc4c([Si](C)(C)C)cc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc([Si](C)(C)C)c4o3)c(OP3OC(=O)c4cc(C(C)C)cc(C(C)C)c4O3)c(C(C)(C)C)c2)c(C)c1
InChIInChI=1S/C77H100O7P2Si2/c1-43(2)51-33-56(44(3)4)68-61(34-51)73(78)84-86(79-68)81-70-58(36-53(38-63(70)77(20,21)22)67-49(9)31-46(6)32-50(67)10)57-35-52(66-47(7)29-45(5)30-48(66)8)37-62(76(17,18)19)69(57)80-85-82-71-59(39-54(74(11,12)13)41-64(71)87(23,24)25)60-40-55(75(14,15)16)42-65(72(60)83-85)88(26,27)28/h29-44H,1-28H3
InChIKeyCCPZUWXXPVDNIF-UHFFFAOYSA-N
MW1255.76 g/mol
LogP23.37
Rot. Bonds11

About 2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one

2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one (PubChem CID 10129832) has the molecular formula C77H100O7P2Si2 and a molecular weight of 1255.76 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one.

Molecular Properties

Compound Name2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one
PubChem CID10129832
Molecular FormulaC77H100O7P2Si2
Molecular Weight1255.76 g/mol
Exact Mass1254.65
IUPAC Name2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one
SMILESCc1cc(C)c(-c2cc(-c3cc(-c4c(C)cc(C)cc4C)cc(C(C)(C)C)c3Op3oc4c([Si](C)(C)C)cc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc([Si](C)(C)C)c4o3)c(OP3OC(=O)c4cc(C(C)C)cc(C(C)C)c4O3)c(C(C)(C)C)c2)c(C)c1
InChIInChI=1S/C77H100O7P2Si2/c1-43(2)51-33-56(44(3)4)68-61(34-51)73(78)84-86(79-68)81-70-58(36-53(38-63(70)77(20,21)22)67-49(9)31-46(6)32-50(67)10)57-35-52(66-47(7)29-45(5)30-48(66)8)37-62(76(17,18)19)69(57)80-85-82-71-59(39-54(74(11,12)13)41-64(71)87(23,24)25)60-40-55(75(14,15)16)42-65(72(60)83-85)88(26,27)28/h29-44H,1-28H3
InChIKeyCCPZUWXXPVDNIF-UHFFFAOYSA-N
XLogP23.37
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.76
LogP ≤ 523.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one?
The IUPAC name of 2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one (CID 10129832) is 2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one.
What is the SMILES notation for 2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one?
The canonical SMILES for 2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one is Cc1cc(C)c(-c2cc(-c3cc(-c4c(C)cc(C)cc4C)cc(C(C)(C)C)c3Op3oc4c([Si](C)(C)C)cc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc([Si](C)(C)C)c4o3)c(OP3OC(=O)c4cc(C(C)C)cc(C(C)C)c4O3)c(C(C)(C)C)c2)c(C)c1.
What is the InChIKey of 2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one?
The InChIKey is CCPZUWXXPVDNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H100O7P2Si2/c1-43(2)51-33-56(44(3)4)68-61(34-51)73(78)84-86(79-68)81-70-58(36-53(38-63(70)77(20,21)22)67-49(9)31-46(6)32-50(67)10)57-35-52(66-47(7)29-45(5)30-48(66)8)37-62(76(17,18)19)69(57)80-85-82-71-59(39-54(74(11,12)13)41-64(71)87(23,24)25)60-40-55(75(14,15)16)42-65(72(60)83-85)88(26,27)28/h29-44H,1-28H3.
What are the key properties of 2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one?
2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one has a molecular weight of 1255.76 g/mol, XLogP of 23.37, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one is sourced from PubChem (CID 10129832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).