[3-[4-[2-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol

C34H34S3 — CID 102026746

IUPAC[3-[4-[2-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol
SMILESSCC12CC3(CS)CC(CS)(C1)CC(c1ccc(C#Cc4ccc(C#CC5C=CC=C5)cc4)cc1)(C2)C3
InChIInChI=1S/C34H34S3/c35-23-31-17-32(24-36)19-33(18-31,25-37)22-34(20-31,21-32)30-15-13-29(14-16-30)12-11-28-9-7-27(8-10-28)6-5-26-3-1-2-4-26/h1-4,7-10,13-16,26,35-37H,17-25H2
InChIKeyDXSQKCAYUGEANJ-UHFFFAOYSA-N
MW538.85 g/mol
LogP7.55
Rot. Bonds4

About [3-[4-[2-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol

[3-[4-[2-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol (PubChem CID 102026746) has the molecular formula C34H34S3 and a molecular weight of 538.85 g/mol. Its IUPAC name is [3-[4-[2-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol.

Molecular Properties

Compound Name[3-[4-[2-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol
PubChem CID102026746
Molecular FormulaC34H34S3
Molecular Weight538.85 g/mol
Exact Mass538.18
IUPAC Name[3-[4-[2-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol
SMILESSCC12CC3(CS)CC(CS)(C1)CC(c1ccc(C#Cc4ccc(C#CC5C=CC=C5)cc4)cc1)(C2)C3
InChIInChI=1S/C34H34S3/c35-23-31-17-32(24-36)19-33(18-31,25-37)22-34(20-31,21-32)30-15-13-29(14-16-30)12-11-28-9-7-27(8-10-28)6-5-26-3-1-2-4-26/h1-4,7-10,13-16,26,35-37H,17-25H2
InChIKeyDXSQKCAYUGEANJ-UHFFFAOYSA-N
XLogP7.55
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.85
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-cyclopenta-2,4-dien-1-ylethynyl)azulene
CID 101439445
1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane
CID 158134205
[3-[4-[2-[4-[10-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]anthracen-9-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol
CID 177440852
1-(2-cyclopenta-2,4-dien-1-ylethynyl)-3-iodobenzene
CID 87856458
1-(2-cyclopenta-2,4-dien-1-ylethynyl)naphthalene
CID 15498615
1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane)
CID 139093938
7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol
CID 102345224
1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane
CID 91607147
3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid
CID 141276738
2-cyclohexa-2,4-dien-1-ylethynylbenzene
CID 15394474
bromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane)
CID 159758538
5-(6-cyclopenta-2,4-dien-1-ylhexa-1,3,5-triynyl)cyclopenta-1,3-diene
CID 15823564

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol?
The IUPAC name of [3-[4-[2-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol (CID 102026746) is [3-[4-[2-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol.
What is the SMILES notation for [3-[4-[2-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol?
The canonical SMILES for [3-[4-[2-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol is SCC12CC3(CS)CC(CS)(C1)CC(c1ccc(C#Cc4ccc(C#CC5C=CC=C5)cc4)cc1)(C2)C3.
What is the InChIKey of [3-[4-[2-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol?
The InChIKey is DXSQKCAYUGEANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34S3/c35-23-31-17-32(24-36)19-33(18-31,25-37)22-34(20-31,21-32)30-15-13-29(14-16-30)12-11-28-9-7-27(8-10-28)6-5-26-3-1-2-4-26/h1-4,7-10,13-16,26,35-37H,17-25H2.
What are the key properties of [3-[4-[2-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol?
[3-[4-[2-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol has a molecular weight of 538.85 g/mol, XLogP of 7.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol is sourced from PubChem (CID 102026746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).