3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide

C40H32N2O2S2 — CID 166018142

IUPAC3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide
SMILESO=S1(=O)c2ccccc2C2(c3ccc(-c4ccc(-c5nnc(-c6ccccc6)s5)c5ccccc45)cc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C40H32N2O2S2/c43-46(44)36-13-7-6-12-34(36)40(28-19-24-18-25(21-28)22-29(40)20-24)35-17-14-27(23-37(35)46)30-15-16-33(32-11-5-4-10-31(30)32)39-42-41-38(45-39)26-8-2-1-3-9-26/h1-17,23-25,28-29H,18-22H2
InChIKeyKZHDHFXYBKCCOA-UHFFFAOYSA-N
MW636.84 g/mol
LogP9.58
Rot. Bonds3

About 3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide

3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide (PubChem CID 166018142) has the molecular formula C40H32N2O2S2 and a molecular weight of 636.84 g/mol. Its IUPAC name is 3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide.

Molecular Properties

Compound Name3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide
PubChem CID166018142
Molecular FormulaC40H32N2O2S2
Molecular Weight636.84 g/mol
Exact Mass636.19
IUPAC Name3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide
SMILESO=S1(=O)c2ccccc2C2(c3ccc(-c4ccc(-c5nnc(-c6ccccc6)s5)c5ccccc45)cc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C40H32N2O2S2/c43-46(44)36-13-7-6-12-34(36)40(28-19-24-18-25(21-28)22-29(40)20-24)35-17-14-27(23-37(35)46)30-15-16-33(32-11-5-4-10-31(30)32)39-42-41-38(45-39)26-8-2-1-3-9-26/h1-17,23-25,28-29H,18-22H2
InChIKeyKZHDHFXYBKCCOA-UHFFFAOYSA-N
XLogP9.58
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide
CID 166018110
N-(4-dibenzothiophen-3-ylphenyl)-10',10'-dioxo-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 159080191
N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-10',10'-dioxo-N-(4-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 158756282
3'-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide
CID 166018008
N-[4-(3-carbazol-9-ylphenyl)phenyl]-10',10'-dioxo-N-(3-phenylphenyl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 158173970
8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline
CID 166017802
2,4-diphenyl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
CID 164819330
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine
CID 166017792
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440
2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine
CID 168834615
12-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030894
2'-chloro-7'-phenylspiro[adamantane-2,9'-fluorene]
CID 169099363

Frequently Asked Questions

What is the IUPAC name of 3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide?
The IUPAC name of 3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide (CID 166018142) is 3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide.
What is the SMILES notation for 3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide?
The canonical SMILES for 3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide is O=S1(=O)c2ccccc2C2(c3ccc(-c4ccc(-c5nnc(-c6ccccc6)s5)c5ccccc45)cc31)C1CC3CC(C1)CC2C3.
What is the InChIKey of 3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide?
The InChIKey is KZHDHFXYBKCCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O2S2/c43-46(44)36-13-7-6-12-34(36)40(28-19-24-18-25(21-28)22-29(40)20-24)35-17-14-27(23-37(35)46)30-15-16-33(32-11-5-4-10-31(30)32)39-42-41-38(45-39)26-8-2-1-3-9-26/h1-17,23-25,28-29H,18-22H2.
What are the key properties of 3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide?
3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide has a molecular weight of 636.84 g/mol, XLogP of 9.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide is sourced from PubChem (CID 166018142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).