CID 88915068

C56H68BBr — CID 88915068

IUPAC—
SMILES[B]c1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc3c(cc1-2)C(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1cc(Br)ccc1-3
InChIInChI=1S/C56H68BBr/c1-9-11-13-15-17-19-33-55(34-20-18-16-14-12-10-2)49-35-43(57)29-31-45(49)47-38-52-48(37-50(47)55)46-32-30-44(58)36-51(46)56(52,41-25-21-39(22-26-41)53(3,4)5)42-27-23-40(24-28-42)54(6,7)8/h21-32,35-38H,9-20,33-34H2,1-8H3
InChIKeyBNOVPLDAYONSPK-UHFFFAOYSA-N
MW831.88 g/mol
LogP15.97
Rot. Bonds16

About CID 88915068

CID 88915068 (PubChem CID 88915068) has the molecular formula C56H68BBr and a molecular weight of 831.88 g/mol.

Molecular Properties

Compound NameCID 88915068
PubChem CID88915068
Molecular FormulaC56H68BBr
Molecular Weight831.88 g/mol
Exact Mass830.46
IUPAC Name—
SMILES[B]c1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc3c(cc1-2)C(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1cc(Br)ccc1-3
InChIInChI=1S/C56H68BBr/c1-9-11-13-15-17-19-33-55(34-20-18-16-14-12-10-2)49-35-43(57)29-31-45(49)47-38-52-48(37-50(47)55)46-32-30-44(58)36-51(46)56(52,41-25-21-39(22-26-41)53(3,4)5)42-27-23-40(24-28-42)54(6,7)8/h21-32,35-38H,9-20,33-34H2,1-8H3
InChIKeyBNOVPLDAYONSPK-UHFFFAOYSA-N
XLogP15.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.88
LogP ≤ 515.97
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

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CID 66603450
2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine
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CID 58676153
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
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Frequently Asked Questions

What is the IUPAC name of CID 88915068?
The IUPAC name of CID 88915068 (CID 88915068) is not available.
What is the SMILES notation for CID 88915068?
The canonical SMILES for CID 88915068 is [B]c1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc3c(cc1-2)C(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1cc(Br)ccc1-3.
What is the InChIKey of CID 88915068?
The InChIKey is BNOVPLDAYONSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68BBr/c1-9-11-13-15-17-19-33-55(34-20-18-16-14-12-10-2)49-35-43(57)29-31-45(49)47-38-52-48(37-50(47)55)46-32-30-44(58)36-51(46)56(52,41-25-21-39(22-26-41)53(3,4)5)42-27-23-40(24-28-42)54(6,7)8/h21-32,35-38H,9-20,33-34H2,1-8H3.
What are the key properties of CID 88915068?
CID 88915068 has a molecular weight of 831.88 g/mol, XLogP of 15.97, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88915068 is sourced from PubChem (CID 88915068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).