[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

C70H66N2S3 — CID 177440852

IUPAC[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
SMILESCc1cc(C#Cc2ccc(C34CC5(CS)CC(CS)(CC(CS)(C5)C3)C4)cc2)cc(C)c1-c1c2ccccc2c(C(=[N+]=[N-])c2c3ccccc3c(-c3c(C)cc(C(C)(C)C)cc3C)c3ccccc23)c2ccccc12
InChIInChI=1S/C70H66N2S3/c1-43-30-48(25-24-47-26-28-49(29-27-47)70-37-67(40-73)34-68(38-70,41-74)36-69(35-67,39-70)42-75)31-44(2)59(43)61-51-16-8-12-20-55(51)63(56-21-13-9-17-52(56)61)65(72-71)64-57-22-14-10-18-53(57)62(54-19-11-15-23-58(54)64)60-45(3)32-50(33-46(60)4)66(5,6)7/h8-23,26-33,73-75H,34-42H2,1-7H3
InChIKeyUNZVNWOJQGXFTM-UHFFFAOYSA-N
MW1031.51 g/mol
LogP18.00
Rot. Bonds8

About [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

[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 (PubChem CID 177440852) has the molecular formula C70H66N2S3 and a molecular weight of 1031.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID177440852
Molecular FormulaC70H66N2S3
Molecular Weight1031.51 g/mol
Exact Mass1030.44
IUPAC Name[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
SMILESCc1cc(C#Cc2ccc(C34CC5(CS)CC(CS)(CC(CS)(C5)C3)C4)cc2)cc(C)c1-c1c2ccccc2c(C(=[N+]=[N-])c2c3ccccc3c(-c3c(C)cc(C(C)(C)C)cc3C)c3ccccc23)c2ccccc12
InChIInChI=1S/C70H66N2S3/c1-43-30-48(25-24-47-26-28-49(29-27-47)70-37-67(40-73)34-68(38-70,41-74)36-69(35-67,39-70)42-75)31-44(2)59(43)61-51-16-8-12-20-55(51)63(56-21-13-9-17-52(56)61)65(72-71)64-57-22-14-10-18-53(57)62(54-19-11-15-23-58(54)64)60-45(3)32-50(33-46(60)4)66(5,6)7/h8-23,26-33,73-75H,34-42H2,1-7H3
InChIKeyUNZVNWOJQGXFTM-UHFFFAOYSA-N
XLogP18.00
TPSA36.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.51
LogP ≤ 518.00
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(C#Cc2ccc(C34CC5(CS)CC(CS)(CC(CS)(C5)C3)C4)cc2)cc(C)c1-c1c2ccccc2c(C(=[N+]=[N-])c2c3ccccc3c(-c3c(C)cc(C(C)(C)C)cc3C)c3ccccc23)c2ccccc12.
What is the InChIKey of [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?
The InChIKey is UNZVNWOJQGXFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H66N2S3/c1-43-30-48(25-24-47-26-28-49(29-27-47)70-37-67(40-73)34-68(38-70,41-74)36-69(35-67,39-70)42-75)31-44(2)59(43)61-51-16-8-12-20-55(51)63(56-21-13-9-17-52(56)61)65(72-71)64-57-22-14-10-18-53(57)62(54-19-11-15-23-58(54)64)60-45(3)32-50(33-46(60)4)66(5,6)7/h8-23,26-33,73-75H,34-42H2,1-7H3.
What are the key properties of [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?
[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 has a molecular weight of 1031.51 g/mol, XLogP of 18.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 177440852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).