phosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene

C72H99O3P — CID 87510713

IUPACphosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene
SMILESCc1cc(-c2c3c(c(-c4cc(C)c(C(C)(C)C)cc4C(C)(C)C)c(-c4cc(C)c(C(C)(C)C)cc4C(C)(C)C)c2-c2cc(C)c(C(C)(C)C)cc2C(C)(C)C)-c2ccccc2-3)c(C(C)(C)C)cc1C(C)(C)C.OP(O)O
InChIInChI=1S/C72H96.H3O3P/c1-41-33-47(55(69(17,18)19)37-51(41)65(5,6)7)61-59-45-31-29-30-32-46(45)60(59)62(48-34-42(2)52(66(8,9)10)38-56(48)70(20,21)22)64(50-36-44(4)54(68(14,15)16)40-58(50)72(26,27)28)63(61)49-35-43(3)53(67(11,12)13)39-57(49)71(23,24)25;1-4(2)3/h29-40H,1-28H3;1-3H
InChIKeyJRALAMNNUJKFQR-UHFFFAOYSA-N
MW1043.55 g/mol
LogP20.81
Rot. Bonds4

About phosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene

phosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene (PubChem CID 87510713) has the molecular formula C72H99O3P and a molecular weight of 1043.55 g/mol. Its IUPAC name is phosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene.

Molecular Properties

Compound Namephosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene
PubChem CID87510713
Molecular FormulaC72H99O3P
Molecular Weight1043.55 g/mol
Exact Mass1042.73
IUPAC Namephosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene
SMILESCc1cc(-c2c3c(c(-c4cc(C)c(C(C)(C)C)cc4C(C)(C)C)c(-c4cc(C)c(C(C)(C)C)cc4C(C)(C)C)c2-c2cc(C)c(C(C)(C)C)cc2C(C)(C)C)-c2ccccc2-3)c(C(C)(C)C)cc1C(C)(C)C.OP(O)O
InChIInChI=1S/C72H96.H3O3P/c1-41-33-47(55(69(17,18)19)37-51(41)65(5,6)7)61-59-45-31-29-30-32-46(45)60(59)62(48-34-42(2)52(66(8,9)10)38-56(48)70(20,21)22)64(50-36-44(4)54(68(14,15)16)40-58(50)72(26,27)28)63(61)49-35-43(3)53(67(11,12)13)39-57(49)71(23,24)25;1-4(2)3/h29-40H,1-28H3;1-3H
InChIKeyJRALAMNNUJKFQR-UHFFFAOYSA-N
XLogP20.81
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.55
LogP ≤ 520.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene?
The IUPAC name of phosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene (CID 87510713) is phosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene.
What is the SMILES notation for phosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene?
The canonical SMILES for phosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene is Cc1cc(-c2c3c(c(-c4cc(C)c(C(C)(C)C)cc4C(C)(C)C)c(-c4cc(C)c(C(C)(C)C)cc4C(C)(C)C)c2-c2cc(C)c(C(C)(C)C)cc2C(C)(C)C)-c2ccccc2-3)c(C(C)(C)C)cc1C(C)(C)C.OP(O)O.
What is the InChIKey of phosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene?
The InChIKey is JRALAMNNUJKFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H96.H3O3P/c1-41-33-47(55(69(17,18)19)37-51(41)65(5,6)7)61-59-45-31-29-30-32-46(45)60(59)62(48-34-42(2)52(66(8,9)10)38-56(48)70(20,21)22)64(50-36-44(4)54(68(14,15)16)40-58(50)72(26,27)28)63(61)49-35-43(3)53(67(11,12)13)39-57(49)71(23,24)25;1-4(2)3/h29-40H,1-28H3;1-3H.
What are the key properties of phosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene?
phosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene has a molecular weight of 1043.55 g/mol, XLogP of 20.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene is sourced from PubChem (CID 87510713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).