CID 159749372

C62H72B4O4 — CID 159749372

IUPAC—
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O.Cc1cc(Cc2ccccc2)ccc1O.Cc1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1.Cc1ccc(O)c(Cc2ccccc2)c1.[B].[B].[B].[B]
InChIInChI=1S/2C17H22O.2C14H14O.4B/c1-11-4-15(2-3-16(11)18)17-8-12-5-13(9-17)7-14(6-12)10-17;1-11-2-3-16(18)15(4-11)17-8-12-5-13(9-17)7-14(6-12)10-17;1-11-9-13(7-8-14(11)15)10-12-5-3-2-4-6-12;1-11-7-8-14(15)13(9-11)10-12-5-3-2-4-6-12;;;;/h2*2-4,12-14,18H,5-10H2,1H3;2*2-9,15H,10H2,1H3;;;;
InChIKeyGUVSRPQUXBJCOS-UHFFFAOYSA-N
MW924.50 g/mol
LogP13.40
Rot. Bonds6

About CID 159749372

CID 159749372 (PubChem CID 159749372) has the molecular formula C62H72B4O4 and a molecular weight of 924.50 g/mol.

Molecular Properties

Compound NameCID 159749372
PubChem CID159749372
Molecular FormulaC62H72B4O4
Molecular Weight924.50 g/mol
Exact Mass924.58
IUPAC Name—
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O.Cc1cc(Cc2ccccc2)ccc1O.Cc1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1.Cc1ccc(O)c(Cc2ccccc2)c1.[B].[B].[B].[B]
InChIInChI=1S/2C17H22O.2C14H14O.4B/c1-11-4-15(2-3-16(11)18)17-8-12-5-13(9-17)7-14(6-12)10-17;1-11-2-3-16(18)15(4-11)17-8-12-5-13(9-17)7-14(6-12)10-17;1-11-9-13(7-8-14(11)15)10-12-5-3-2-4-6-12;1-11-7-8-14(15)13(9-11)10-12-5-3-2-4-6-12;;;;/h2*2-4,12-14,18H,5-10H2,1H3;2*2-9,15H,10H2,1H3;;;;
InChIKeyGUVSRPQUXBJCOS-UHFFFAOYSA-N
XLogP13.40
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.50
LogP ≤ 513.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 159749372 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-hydroxy-4-methylphenyl)methyl]-4-methylphenol
CID 143552541
4-(1-adamantyl)-2-[(2-phenylhydrazinyl)methyl]phenol
CID 169386127
4-methyl-2-[(3,4,5-trimethylphenyl)methyl]phenol
CID 90160310
2-[(1-adamantylamino)methyl]-4-methylphenol
CID 63323320
4-(1-adamantyl)-2-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 137026893
2-(1-adamantyl)-4-bromophenol
CID 4670494
1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane
CID 86630166
4-[[4-hydroxy-3-[(4-hydroxy-3-methylphenyl)methyl]-5-methylphenyl]methyl]-2-[(4-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 15965769
2,4-bis[(4-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 22925864
2-methyl-4-(pyridin-3-ylmethyl)phenol
CID 13365794
4-[(2-hydroxy-5-methylphenyl)methyl]-6-methylbenzene-1,3-diol
CID 70116122
1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene
CID 159271152

Frequently Asked Questions

What is the IUPAC name of CID 159749372?
The IUPAC name of CID 159749372 (CID 159749372) is not available.
What is the SMILES notation for CID 159749372?
The canonical SMILES for CID 159749372 is Cc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O.Cc1cc(Cc2ccccc2)ccc1O.Cc1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1.Cc1ccc(O)c(Cc2ccccc2)c1.[B].[B].[B].[B].
What is the InChIKey of CID 159749372?
The InChIKey is GUVSRPQUXBJCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H22O.2C14H14O.4B/c1-11-4-15(2-3-16(11)18)17-8-12-5-13(9-17)7-14(6-12)10-17;1-11-2-3-16(18)15(4-11)17-8-12-5-13(9-17)7-14(6-12)10-17;1-11-9-13(7-8-14(11)15)10-12-5-3-2-4-6-12;1-11-7-8-14(15)13(9-11)10-12-5-3-2-4-6-12;;;;/h2*2-4,12-14,18H,5-10H2,1H3;2*2-9,15H,10H2,1H3;;;;.
What are the key properties of CID 159749372?
CID 159749372 has a molecular weight of 924.50 g/mol, XLogP of 13.40, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159749372 is sourced from PubChem (CID 159749372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).