12-hydroxy-3,8-dimethyl-1,10-bis(2,4,6-tricyclohexylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide

C67H87O4P — CID 164665505

IUPAC12-hydroxy-3,8-dimethyl-1,10-bis(2,4,6-tricyclohexylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide
SMILESCc1cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c2c3c1CCC31CCc3c(C)cc(-c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)c(c31)OP(=O)(O)O2
InChIInChI=1S/C67H87O4P/c1-43-37-59(61-55(47-25-13-5-14-26-47)39-51(45-21-9-3-10-22-45)40-56(61)48-27-15-6-16-28-48)65-63-53(43)33-35-67(63)36-34-54-44(2)38-60(66(64(54)67)71-72(68,69)70-65)62-57(49-29-17-7-18-30-49)41-52(46-23-11-4-12-24-46)42-58(62)50-31-19-8-20-32-50/h37-42,45-50H,3-36H2,1-2H3,(H,68,69)
InChIKeyFFFLQEJJHGJXLI-UHFFFAOYSA-N
MW987.40 g/mol
LogP19.97
Rot. Bonds8

About 12-hydroxy-3,8-dimethyl-1,10-bis(2,4,6-tricyclohexylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide

12-hydroxy-3,8-dimethyl-1,10-bis(2,4,6-tricyclohexylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide (PubChem CID 164665505) has the molecular formula C67H87O4P and a molecular weight of 987.40 g/mol. Its IUPAC name is 12-hydroxy-3,8-dimethyl-1,10-bis(2,4,6-tricyclohexylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide.

Molecular Properties

Compound Name12-hydroxy-3,8-dimethyl-1,10-bis(2,4,6-tricyclohexylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide
PubChem CID164665505
Molecular FormulaC67H87O4P
Molecular Weight987.40 g/mol
Exact Mass986.63
IUPAC Name12-hydroxy-3,8-dimethyl-1,10-bis(2,4,6-tricyclohexylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide
SMILESCc1cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c2c3c1CCC31CCc3c(C)cc(-c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)c(c31)OP(=O)(O)O2
InChIInChI=1S/C67H87O4P/c1-43-37-59(61-55(47-25-13-5-14-26-47)39-51(45-21-9-3-10-22-45)40-56(61)48-27-15-6-16-28-48)65-63-53(43)33-35-67(63)36-34-54-44(2)38-60(66(64(54)67)71-72(68,69)70-65)62-57(49-29-17-7-18-30-49)41-52(46-23-11-4-12-24-46)42-58(62)50-31-19-8-20-32-50/h37-42,45-50H,3-36H2,1-2H3,(H,68,69)
InChIKeyFFFLQEJJHGJXLI-UHFFFAOYSA-N
XLogP19.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.40
LogP ≤ 519.97
H-Bond Donors ≤ 51
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 12-hydroxy-3,8-dimethyl-1,10-bis(2,4,6-tricyclohexylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide?
The IUPAC name of 12-hydroxy-3,8-dimethyl-1,10-bis(2,4,6-tricyclohexylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide (CID 164665505) is 12-hydroxy-3,8-dimethyl-1,10-bis(2,4,6-tricyclohexylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide.
What is the SMILES notation for 12-hydroxy-3,8-dimethyl-1,10-bis(2,4,6-tricyclohexylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide?
The canonical SMILES for 12-hydroxy-3,8-dimethyl-1,10-bis(2,4,6-tricyclohexylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide is Cc1cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c2c3c1CCC31CCc3c(C)cc(-c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)c(c31)OP(=O)(O)O2.
What is the InChIKey of 12-hydroxy-3,8-dimethyl-1,10-bis(2,4,6-tricyclohexylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide?
The InChIKey is FFFLQEJJHGJXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H87O4P/c1-43-37-59(61-55(47-25-13-5-14-26-47)39-51(45-21-9-3-10-22-45)40-56(61)48-27-15-6-16-28-48)65-63-53(43)33-35-67(63)36-34-54-44(2)38-60(66(64(54)67)71-72(68,69)70-65)62-57(49-29-17-7-18-30-49)41-52(46-23-11-4-12-24-46)42-58(62)50-31-19-8-20-32-50/h37-42,45-50H,3-36H2,1-2H3,(H,68,69).
What are the key properties of 12-hydroxy-3,8-dimethyl-1,10-bis(2,4,6-tricyclohexylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide?
12-hydroxy-3,8-dimethyl-1,10-bis(2,4,6-tricyclohexylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide has a molecular weight of 987.40 g/mol, XLogP of 19.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-3,8-dimethyl-1,10-bis(2,4,6-tricyclohexylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide is sourced from PubChem (CID 164665505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).