7-[4-[2-[4-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol

C53H52N2S3 — CID 122215764

IUPAC7-[4-[2-[4-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-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-])c1c2ccccc2c(-c2c(C)cc(C(C)(C)C)cc2C)c2ccccc12
InChIInChI=1S/C53H52N2S3/c1-32-22-37(17-16-36-18-20-38(21-19-36)50-26-51(56)29-52(57,27-50)31-53(58,28-50)30-51)23-33(2)45(32)48(55-54)47-42-14-10-8-12-40(42)46(41-13-9-11-15-43(41)47)44-34(3)24-39(25-35(44)4)49(5,6)7/h8-15,18-25,56-58H,26-31H2,1-7H3
InChIKeyXMNRZAVRXKWPPG-UHFFFAOYSA-N
MW813.21 g/mol
LogP13.28
Rot. Bonds4

About 7-[4-[2-[4-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol

7-[4-[2-[4-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol (PubChem CID 122215764) has the molecular formula C53H52N2S3 and a molecular weight of 813.21 g/mol. Its IUPAC name is 7-[4-[2-[4-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol.

Molecular Properties

Compound Name7-[4-[2-[4-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol
PubChem CID122215764
Molecular FormulaC53H52N2S3
Molecular Weight813.21 g/mol
Exact Mass812.33
IUPAC Name7-[4-[2-[4-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-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-])c1c2ccccc2c(-c2c(C)cc(C(C)(C)C)cc2C)c2ccccc12
InChIInChI=1S/C53H52N2S3/c1-32-22-37(17-16-36-18-20-38(21-19-36)50-26-51(56)29-52(57,27-50)31-53(58,28-50)30-51)23-33(2)45(32)48(55-54)47-42-14-10-8-12-40(42)46(41-13-9-11-15-43(41)47)44-34(3)24-39(25-35(44)4)49(5,6)7/h8-15,18-25,56-58H,26-31H2,1-7H3
InChIKeyXMNRZAVRXKWPPG-UHFFFAOYSA-N
XLogP13.28
TPSA36.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.21
LogP ≤ 513.28
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'}

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Related Compounds

7-[4-[2-[4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol
CID 102345224
[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-[10-(4-tert-butyl-2,6-dimethylphenyl)-9-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-7-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]anthracen-2-yl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 122369316
1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane
CID 158134205
4-[4-[3,5,7-tris[4-[4-[bis(2-methoxyphenyl)-phenylmethoxy]but-1-ynyl]phenyl]-1-adamantyl]phenyl]but-3-yn-1-ol
CID 87665644
[4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum
CID 20609333
tetrakis(1,4-bis(2-phenylethynyl)benzene);bromobenzene;1-ethynyl-4-(2-phenylethynyl)benzene;tris(1,3,5,7-tetramethyladamantane);1,3,5-trimethyl-7-phenyladamantane
CID 159002341
1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane)
CID 139093938
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
2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene
CID 139189737
4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol
CID 15439638
1-[diazo-(4-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene
CID 101204700

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[4-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol?
The IUPAC name of 7-[4-[2-[4-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol (CID 122215764) is 7-[4-[2-[4-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol.
What is the SMILES notation for 7-[4-[2-[4-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol?
The canonical SMILES for 7-[4-[2-[4-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-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-])c1c2ccccc2c(-c2c(C)cc(C(C)(C)C)cc2C)c2ccccc12.
What is the InChIKey of 7-[4-[2-[4-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol?
The InChIKey is XMNRZAVRXKWPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N2S3/c1-32-22-37(17-16-36-18-20-38(21-19-36)50-26-51(56)29-52(57,27-50)31-53(58,28-50)30-51)23-33(2)45(32)48(55-54)47-42-14-10-8-12-40(42)46(41-13-9-11-15-43(41)47)44-34(3)24-39(25-35(44)4)49(5,6)7/h8-15,18-25,56-58H,26-31H2,1-7H3.
What are the key properties of 7-[4-[2-[4-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol?
7-[4-[2-[4-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol has a molecular weight of 813.21 g/mol, XLogP of 13.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-[4-[[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]-diazomethyl]-3,5-dimethylphenyl]ethynyl]phenyl]adamantane-1,3,5-trithiol is sourced from PubChem (CID 122215764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).