1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane

C64H76 — CID 58085549

IUPAC1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane
SMILESCc1cc(C)c(C(c2cc(C)c(C)cc2C)c2cc(C34CC5CC(C3)CC(c3cc(C)c(C)c(C(c6cc(C)c(C)cc6C)c6cc(C)c(C)cc6C)c3)(C5)C4)cc(C)c2C)cc1C
InChIInChI=1S/C64H76/c1-35-17-45(11)55(23-39(35)5)61(56-24-40(6)36(2)18-46(56)12)59-28-53(21-43(9)49(59)15)63-30-51-27-52(31-63)33-64(32-51,34-63)54-22-44(10)50(16)60(29-54)62(57-25-41(7)37(3)19-47(57)13)58-26-42(8)38(4)20-48(58)14/h17-26,28-29,51-52,61-62H,27,30-34H2,1-16H3
InChIKeyLVIYTXFKYCBPFF-UHFFFAOYSA-N
MW845.31 g/mol
LogP16.77
Rot. Bonds8

About 1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane

1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane (PubChem CID 58085549) has the molecular formula C64H76 and a molecular weight of 845.31 g/mol. Its IUPAC name is 1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane.

Molecular Properties

Compound Name1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane
PubChem CID58085549
Molecular FormulaC64H76
Molecular Weight845.31 g/mol
Exact Mass844.59
IUPAC Name1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane
SMILESCc1cc(C)c(C(c2cc(C)c(C)cc2C)c2cc(C34CC5CC(C3)CC(c3cc(C)c(C)c(C(c6cc(C)c(C)cc6C)c6cc(C)c(C)cc6C)c3)(C5)C4)cc(C)c2C)cc1C
InChIInChI=1S/C64H76/c1-35-17-45(11)55(23-39(35)5)61(56-24-40(6)36(2)18-46(56)12)59-28-53(21-43(9)49(59)15)63-30-51-27-52(31-63)33-64(32-51,34-63)54-22-44(10)50(16)60(29-54)62(57-25-41(7)37(3)19-47(57)13)58-26-42(8)38(4)20-48(58)14/h17-26,28-29,51-52,61-62H,27,30-34H2,1-16H3
InChIKeyLVIYTXFKYCBPFF-UHFFFAOYSA-N
XLogP16.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.31
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane?
The IUPAC name of 1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane (CID 58085549) is 1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane.
What is the SMILES notation for 1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane?
The canonical SMILES for 1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane is Cc1cc(C)c(C(c2cc(C)c(C)cc2C)c2cc(C34CC5CC(C3)CC(c3cc(C)c(C)c(C(c6cc(C)c(C)cc6C)c6cc(C)c(C)cc6C)c3)(C5)C4)cc(C)c2C)cc1C.
What is the InChIKey of 1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane?
The InChIKey is LVIYTXFKYCBPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H76/c1-35-17-45(11)55(23-39(35)5)61(56-24-40(6)36(2)18-46(56)12)59-28-53(21-43(9)49(59)15)63-30-51-27-52(31-63)33-64(32-51,34-63)54-22-44(10)50(16)60(29-54)62(57-25-41(7)37(3)19-47(57)13)58-26-42(8)38(4)20-48(58)14/h17-26,28-29,51-52,61-62H,27,30-34H2,1-16H3.
What are the key properties of 1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane?
1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane has a molecular weight of 845.31 g/mol, XLogP of 16.77, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane is sourced from PubChem (CID 58085549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).