CID 89138178

C64H42BBrO2 — CID 89138178

IUPAC—
SMILES[B]c1ccc2c(c1)C(O)(c1ccc3c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-3)c1ccc(Br)cc1C2(O)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C64H42BBrO2/c65-47-31-35-55-59(39-47)63(67,45-29-33-51-49-25-13-15-27-53(49)61(57(51)37-45,41-17-5-1-6-18-41)42-19-7-2-8-20-42)56-36-32-48(66)40-60(56)64(55,68)46-30-34-52-50-26-14-16-28-54(50)62(58(52)38-46,43-21-9-3-10-22-43)44-23-11-4-12-24-44/h1-40,67-68H
InChIKeyCQKILRZMFDLOPE-UHFFFAOYSA-N
MW933.75 g/mol
LogP12.85
Rot. Bonds6

About CID 89138178

CID 89138178 (PubChem CID 89138178) has the molecular formula C64H42BBrO2 and a molecular weight of 933.75 g/mol.

Molecular Properties

Compound NameCID 89138178
PubChem CID89138178
Molecular FormulaC64H42BBrO2
Molecular Weight933.75 g/mol
Exact Mass932.25
IUPAC Name—
SMILES[B]c1ccc2c(c1)C(O)(c1ccc3c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-3)c1ccc(Br)cc1C2(O)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C64H42BBrO2/c65-47-31-35-55-59(39-47)63(67,45-29-33-51-49-25-13-15-27-53(49)61(57(51)37-45,41-17-5-1-6-18-41)42-19-7-2-8-20-42)56-36-32-48(66)40-60(56)64(55,68)46-30-34-52-50-26-14-16-28-54(50)62(58(52)38-46,43-21-9-3-10-22-43)44-23-11-4-12-24-44/h1-40,67-68H
InChIKeyCQKILRZMFDLOPE-UHFFFAOYSA-N
XLogP12.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.75
LogP ≤ 512.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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7-bromo-14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol
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CID 147413538
2',7'-dibromo-9,9'-spirobi[fluorene]
CID 15544767
CID 89138959
CID 89138959
CID 163822943
CID 163822943
2-bromo-9,9-bis(9,9-dimethylfluoren-2-yl)fluorene
CID 118245876
2-bromo-9,10-bis(4-methylphenyl)anthracene-9,10-diol
CID 122205730
4-[9-(4-aminophenyl)-3-bromofluoren-9-yl]aniline
CID 18790937
17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol
CID 67386572

Frequently Asked Questions

What is the IUPAC name of CID 89138178?
The IUPAC name of CID 89138178 (CID 89138178) is not available.
What is the SMILES notation for CID 89138178?
The canonical SMILES for CID 89138178 is [B]c1ccc2c(c1)C(O)(c1ccc3c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-3)c1ccc(Br)cc1C2(O)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.
What is the InChIKey of CID 89138178?
The InChIKey is CQKILRZMFDLOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42BBrO2/c65-47-31-35-55-59(39-47)63(67,45-29-33-51-49-25-13-15-27-53(49)61(57(51)37-45,41-17-5-1-6-18-41)42-19-7-2-8-20-42)56-36-32-48(66)40-60(56)64(55,68)46-30-34-52-50-26-14-16-28-54(50)62(58(52)38-46,43-21-9-3-10-22-43)44-23-11-4-12-24-44/h1-40,67-68H.
What are the key properties of CID 89138178?
CID 89138178 has a molecular weight of 933.75 g/mol, XLogP of 12.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89138178 is sourced from PubChem (CID 89138178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).