7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol

C39H44N2S3 — CID 102345224

IUPAC7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol
SMILESCc1cc(C#Cc2ccc(C34CC5(S)CC(S)(CC(S)(C5)C3)C4)cc2)cc(C)c1C(=[N+]=[N-])c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C39H44N2S3/c1-24-14-29(15-25(2)32(24)34(41-40)33-26(3)16-31(17-27(33)4)35(5,6)7)9-8-28-10-12-30(13-11-28)36-18-37(42)21-38(43,19-36)23-39(44,20-36)22-37/h10-17,42-44H,18-23H2,1-7H3
InChIKeyBYLHJGLDEFVREG-UHFFFAOYSA-N
MW637.00 g/mol
LogP9.31
Rot. Bonds3

About 7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol

7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol (PubChem CID 102345224) has the molecular formula C39H44N2S3 and a molecular weight of 637.00 g/mol. Its IUPAC name is 7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol.

Molecular Properties

Compound Name7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol
PubChem CID102345224
Molecular FormulaC39H44N2S3
Molecular Weight637.00 g/mol
Exact Mass636.27
IUPAC Name7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol
SMILESCc1cc(C#Cc2ccc(C34CC5(S)CC(S)(CC(S)(C5)C3)C4)cc2)cc(C)c1C(=[N+]=[N-])c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C39H44N2S3/c1-24-14-29(15-25(2)32(24)34(41-40)33-26(3)16-31(17-27(33)4)35(5,6)7)9-8-28-10-12-30(13-11-28)36-18-37(42)21-38(43,19-36)23-39(44,20-36)22-37/h10-17,42-44H,18-23H2,1-7H3
InChIKeyBYLHJGLDEFVREG-UHFFFAOYSA-N
XLogP9.31
TPSA36.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.00
LogP ≤ 59.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol?
The IUPAC name of 7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol (CID 102345224) is 7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol.
What is the SMILES notation for 7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol?
The canonical SMILES for 7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol is Cc1cc(C#Cc2ccc(C34CC5(S)CC(S)(CC(S)(C5)C3)C4)cc2)cc(C)c1C(=[N+]=[N-])c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol?
The InChIKey is BYLHJGLDEFVREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2S3/c1-24-14-29(15-25(2)32(24)34(41-40)33-26(3)16-31(17-27(33)4)35(5,6)7)9-8-28-10-12-30(13-11-28)36-18-37(42)21-38(43,19-36)23-39(44,20-36)22-37/h10-17,42-44H,18-23H2,1-7H3.
What are the key properties of 7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol?
7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol has a molecular weight of 637.00 g/mol, XLogP of 9.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol is sourced from PubChem (CID 102345224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).