CID 158673477

C36H46B2 — CID 158673477

IUPAC—
SMILES[B]c1cc2c(cc1CC)-c1cc(CC)c([B])cc1C2(C)c1cc(CCCCCC)cc(CCCCCC)c1
InChIInChI=1S/C36H46B2/c1-6-10-12-14-16-25-18-26(17-15-13-11-7-2)20-29(19-25)36(5)32-23-34(37)27(8-3)21-30(32)31-22-28(9-4)35(38)24-33(31)36/h18-24H,6-17H2,1-5H3
InChIKeyNFNXGFKKNFAHJD-UHFFFAOYSA-N
MW500.39 g/mol
LogP7.98
Rot. Bonds13

About CID 158673477

CID 158673477 (PubChem CID 158673477) has the molecular formula C36H46B2 and a molecular weight of 500.39 g/mol.

Molecular Properties

Compound NameCID 158673477
PubChem CID158673477
Molecular FormulaC36H46B2
Molecular Weight500.39 g/mol
Exact Mass500.38
IUPAC Name—
SMILES[B]c1cc2c(cc1CC)-c1cc(CC)c([B])cc1C2(C)c1cc(CCCCCC)cc(CCCCCC)c1
InChIInChI=1S/C36H46B2/c1-6-10-12-14-16-25-18-26(17-15-13-11-7-2)20-29(19-25)36(5)32-23-34(37)27(8-3)21-30(32)31-22-28(9-4)35(38)24-33(31)36/h18-24H,6-17H2,1-5H3
InChIKeyNFNXGFKKNFAHJD-UHFFFAOYSA-N
XLogP7.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.39
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene
CID 90191586
2-[9-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90270791
2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene
CID 129263040
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
2-[9-(3-hexyl-5-methylphenyl)-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123351004
1-bromo-3,5-dihexylbenzene;2,7-dibromo-3,6-diethylfluoren-9-one;2,7-dibromo-9-(3,5-dihexylphenyl)-3,6-diethylfluoren-9-ol
CID 158018153
1-ethyl-3-heptyl-5-propylbenzene
CID 141210303
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
2-(3,5-dihexylphenyl)acetate
CID 140700736
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
2,6-diethyl-4-pentylphenol
CID 66879488

Frequently Asked Questions

What is the IUPAC name of CID 158673477?
The IUPAC name of CID 158673477 (CID 158673477) is not available.
What is the SMILES notation for CID 158673477?
The canonical SMILES for CID 158673477 is [B]c1cc2c(cc1CC)-c1cc(CC)c([B])cc1C2(C)c1cc(CCCCCC)cc(CCCCCC)c1.
What is the InChIKey of CID 158673477?
The InChIKey is NFNXGFKKNFAHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46B2/c1-6-10-12-14-16-25-18-26(17-15-13-11-7-2)20-29(19-25)36(5)32-23-34(37)27(8-3)21-30(32)31-22-28(9-4)35(38)24-33(31)36/h18-24H,6-17H2,1-5H3.
What are the key properties of CID 158673477?
CID 158673477 has a molecular weight of 500.39 g/mol, XLogP of 7.98, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158673477 is sourced from PubChem (CID 158673477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).