CID 88861445

C36H31B- — CID 88861445

IUPAC—
SMILES[B-]CCCCCC(c1cccc2ccccc12)(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C36H31B/c37-26-9-1-8-25-36(33-22-10-16-27-13-2-5-19-30(27)33,34-23-11-17-28-14-3-6-20-31(28)34)35-24-12-18-29-15-4-7-21-32(29)35/h2-7,10-24H,1,8-9,25-26H2/q-1
InChIKeyGOPDTYBEKKPHCX-UHFFFAOYSA-N
MW474.46 g/mol
LogP9.63
Rot. Bonds8

About CID 88861445

CID 88861445 (PubChem CID 88861445) has the molecular formula C36H31B- and a molecular weight of 474.46 g/mol.

Molecular Properties

Compound NameCID 88861445
PubChem CID88861445
Molecular FormulaC36H31B-
Molecular Weight474.46 g/mol
Exact Mass474.25
IUPAC Name—
SMILES[B-]CCCCCC(c1cccc2ccccc12)(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C36H31B/c37-26-9-1-8-25-36(33-22-10-16-27-13-2-5-19-30(27)33,34-23-11-17-28-14-3-6-20-31(28)34)35-24-12-18-29-15-4-7-21-32(29)35/h2-7,10-24H,1,8-9,25-26H2/q-1
InChIKeyGOPDTYBEKKPHCX-UHFFFAOYSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 59.63
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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4-naphthalen-1-ylheptan-4-ol
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2-ethynyl-2-naphthalen-1-ylnonanedioic acid
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4-(1,1-dinaphthalen-1-ylbutyl)aniline
CID 141141180
1-(4,4,4-trichloro-2-methylbutan-2-yl)naphthalene
CID 57258999
1-(2-anthracen-1-yldecan-2-yl)anthracene
CID 173387096
1-(1,1-dichloro-2-methyldecyl)naphthalene
CID 151559313
1,1,4,4-tetranaphthalen-1-ylbutane-1,2,3,4-tetrol
CID 23002853
1-[dichloro-[dichloro(naphthalen-1-yl)methyl]sulfanylmethyl]naphthalene
CID 140973292
3-chloro-1-naphthalen-1-yl-1-phenylpropan-1-ol
CID 116696421

Frequently Asked Questions

What is the IUPAC name of CID 88861445?
The IUPAC name of CID 88861445 (CID 88861445) is not available.
What is the SMILES notation for CID 88861445?
The canonical SMILES for CID 88861445 is [B-]CCCCCC(c1cccc2ccccc12)(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of CID 88861445?
The InChIKey is GOPDTYBEKKPHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31B/c37-26-9-1-8-25-36(33-22-10-16-27-13-2-5-19-30(27)33,34-23-11-17-28-14-3-6-20-31(28)34)35-24-12-18-29-15-4-7-21-32(29)35/h2-7,10-24H,1,8-9,25-26H2/q-1.
What are the key properties of CID 88861445?
CID 88861445 has a molecular weight of 474.46 g/mol, XLogP of 9.63, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88861445 is sourced from PubChem (CID 88861445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).