bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene

C76H94O4 — CID 139091337

IUPACbis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene
SMILESC1CC[C@H]2CCCC[C@@H]2C1.C1CC[C@H]2CCCC[C@H]2C1.COCc1cc(C)c(-c2cc(-c3c(C)cc(COC)cc3C)c3ccc4c(-c5c(C)cc(COC)cc5C)cc(-c5c(C)cc(COC)cc5C)c5ccc2c3c54)c(C)c1
InChIInChI=1S/C56H58O4.2C10H18/c1-31-17-39(27-57-9)18-32(2)51(31)47-25-48(52-33(3)19-40(28-58-10)20-34(52)4)44-15-16-46-50(54-37(7)23-42(30-60-12)24-38(54)8)26-49(45-14-13-43(47)55(44)56(45)46)53-35(5)21-41(29-59-11)22-36(53)6;2*1-2-6-10-8-4-3-7-9(10)5-1/h13-26H,27-30H2,1-12H3;2*9-10H,1-8H2/t;9-,10+;9-,10-
InChIKeyAFILPBFRDGJRGH-YLJHWTEESA-N
MW1071.58 g/mol
LogP21.04
Rot. Bonds12

About bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene

bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene (PubChem CID 139091337) has the molecular formula C76H94O4 and a molecular weight of 1071.58 g/mol. Its IUPAC name is bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene.

Molecular Properties

Compound Namebis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene
PubChem CID139091337
Molecular FormulaC76H94O4
Molecular Weight1071.58 g/mol
Exact Mass1070.72
IUPAC Namebis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene
SMILESC1CC[C@H]2CCCC[C@@H]2C1.C1CC[C@H]2CCCC[C@H]2C1.COCc1cc(C)c(-c2cc(-c3c(C)cc(COC)cc3C)c3ccc4c(-c5c(C)cc(COC)cc5C)cc(-c5c(C)cc(COC)cc5C)c5ccc2c3c54)c(C)c1
InChIInChI=1S/C56H58O4.2C10H18/c1-31-17-39(27-57-9)18-32(2)51(31)47-25-48(52-33(3)19-40(28-58-10)20-34(52)4)44-15-16-46-50(54-37(7)23-42(30-60-12)24-38(54)8)26-49(45-14-13-43(47)55(44)56(45)46)53-35(5)21-41(29-59-11)22-36(53)6;2*1-2-6-10-8-4-3-7-9(10)5-1/h13-26H,27-30H2,1-12H3;2*9-10H,1-8H2/t;9-,10+;9-,10-
InChIKeyAFILPBFRDGJRGH-YLJHWTEESA-N
XLogP21.04
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.58
LogP ≤ 521.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene?
The IUPAC name of bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene (CID 139091337) is bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene.
What is the SMILES notation for bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene?
The canonical SMILES for bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene is C1CC[C@H]2CCCC[C@@H]2C1.C1CC[C@H]2CCCC[C@H]2C1.COCc1cc(C)c(-c2cc(-c3c(C)cc(COC)cc3C)c3ccc4c(-c5c(C)cc(COC)cc5C)cc(-c5c(C)cc(COC)cc5C)c5ccc2c3c54)c(C)c1.
What is the InChIKey of bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene?
The InChIKey is AFILPBFRDGJRGH-YLJHWTEESA-N. The full InChI is InChI=1S/C56H58O4.2C10H18/c1-31-17-39(27-57-9)18-32(2)51(31)47-25-48(52-33(3)19-40(28-58-10)20-34(52)4)44-15-16-46-50(54-37(7)23-42(30-60-12)24-38(54)8)26-49(45-14-13-43(47)55(44)56(45)46)53-35(5)21-41(29-59-11)22-36(53)6;2*1-2-6-10-8-4-3-7-9(10)5-1/h13-26H,27-30H2,1-12H3;2*9-10H,1-8H2/t;9-,10+;9-,10-.
What are the key properties of bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene?
bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene has a molecular weight of 1071.58 g/mol, XLogP of 21.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene is sourced from PubChem (CID 139091337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).