CID 102336244

C39H54BN6S3+3 — CID 102336244

IUPAC—
SMILESSC1=[N+](C23CC4CC(CC(C4)C2)C3)C=C[N+]1[B-]([n+]1ccn(C23CC4CC(CC(C4)C2)C3)c1S)[n+]1ccn(C23CC4CC(CC(C4)C2)C3)c1S
InChIInChI=1S/C39H51BN6S3/c47-34-41(37-16-25-7-26(17-37)9-27(8-25)18-37)1-4-44(34)40(45-5-2-42(35(45)48)38-19-28-10-29(20-38)12-30(11-28)21-38)46-6-3-43(36(46)49)39-22-31-13-32(23-39)15-33(14-31)24-39/h1-6,25-33H,7-24H2/p+3
InChIKeyFRJXWKPKQDWHNT-UHFFFAOYSA-Q
MW713.92 g/mol
LogP6.57
Rot. Bonds6

About CID 102336244

CID 102336244 (PubChem CID 102336244) has the molecular formula C39H54BN6S3+3 and a molecular weight of 713.92 g/mol.

Molecular Properties

Compound NameCID 102336244
PubChem CID102336244
Molecular FormulaC39H54BN6S3+3
Molecular Weight713.92 g/mol
Exact Mass713.36
IUPAC Name—
SMILESSC1=[N+](C23CC4CC(CC(C4)C2)C3)C=C[N+]1[B-]([n+]1ccn(C23CC4CC(CC(C4)C2)C3)c1S)[n+]1ccn(C23CC4CC(CC(C4)C2)C3)c1S
InChIInChI=1S/C39H51BN6S3/c47-34-41(37-16-25-7-26(17-37)9-27(8-25)18-37)1-4-44(34)40(45-5-2-42(35(45)48)38-19-28-10-29(20-38)12-30(11-28)21-38)46-6-3-43(36(46)49)39-22-31-13-32(23-39)15-33(14-31)24-39/h1-6,25-33H,7-24H2/p+3
InChIKeyFRJXWKPKQDWHNT-UHFFFAOYSA-Q
XLogP6.57
TPSA26.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.92
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 50911029
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1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate
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1-(1-adamantyl)-4-methylpyridin-1-ium bromide
CID 2777898
2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid
CID 121440841
2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 44572543
3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 134818054
1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride
CID 153327154
adamantan-1-ol;azane
CID 66728775
1-(1-adamantyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
CID 70755285
N-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide
CID 4768042

Frequently Asked Questions

What is the IUPAC name of CID 102336244?
The IUPAC name of CID 102336244 (CID 102336244) is not available.
What is the SMILES notation for CID 102336244?
The canonical SMILES for CID 102336244 is SC1=[N+](C23CC4CC(CC(C4)C2)C3)C=C[N+]1[B-]([n+]1ccn(C23CC4CC(CC(C4)C2)C3)c1S)[n+]1ccn(C23CC4CC(CC(C4)C2)C3)c1S.
What is the InChIKey of CID 102336244?
The InChIKey is FRJXWKPKQDWHNT-UHFFFAOYSA-Q. The full InChI is InChI=1S/C39H51BN6S3/c47-34-41(37-16-25-7-26(17-37)9-27(8-25)18-37)1-4-44(34)40(45-5-2-42(35(45)48)38-19-28-10-29(20-38)12-30(11-28)21-38)46-6-3-43(36(46)49)39-22-31-13-32(23-39)15-33(14-31)24-39/h1-6,25-33H,7-24H2/p+3.
What are the key properties of CID 102336244?
CID 102336244 has a molecular weight of 713.92 g/mol, XLogP of 6.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102336244 is sourced from PubChem (CID 102336244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).