CID 59561089

C29H40BrSi — CID 59561089

IUPAC—
SMILESCCCCCCCCC1(CCCCCCCC)c2cc([Si])ccc2-c2ccc(Br)cc21
InChIInChI=1S/C29H40BrSi/c1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyFXANGSUJVOBKSQ-UHFFFAOYSA-N
MW496.63 g/mol
LogP9.01
Rot. Bonds14

About CID 59561089

CID 59561089 (PubChem CID 59561089) has the molecular formula C29H40BrSi and a molecular weight of 496.63 g/mol.

Molecular Properties

Compound NameCID 59561089
PubChem CID59561089
Molecular FormulaC29H40BrSi
Molecular Weight496.63 g/mol
Exact Mass495.21
IUPAC Name—
SMILESCCCCCCCCC1(CCCCCCCC)c2cc([Si])ccc2-c2ccc(Br)cc21
InChIInChI=1S/C29H40BrSi/c1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyFXANGSUJVOBKSQ-UHFFFAOYSA-N
XLogP9.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 59.01
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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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
CID 101349913
3-(2,7-dibromo-9-hexylfluoren-9-yl)propan-1-amine
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2-bromo-9,9-dihexylfluorene
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2-bromo-9,9-dihexyl-7-iodofluorene
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2,7-dibromo-9-iodo-9-octylfluorene
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2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene
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6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
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2-N,2-N,7-N,7-N-tetrakis(4-bromophenyl)-9,9-dihexylfluorene-2,7-diamine
CID 134849382
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Frequently Asked Questions

What is the IUPAC name of CID 59561089?
The IUPAC name of CID 59561089 (CID 59561089) is not available.
What is the SMILES notation for CID 59561089?
The canonical SMILES for CID 59561089 is CCCCCCCCC1(CCCCCCCC)c2cc([Si])ccc2-c2ccc(Br)cc21.
What is the InChIKey of CID 59561089?
The InChIKey is FXANGSUJVOBKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40BrSi/c1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29/h15-18,21-22H,3-14,19-20H2,1-2H3.
What are the key properties of CID 59561089?
CID 59561089 has a molecular weight of 496.63 g/mol, XLogP of 9.01, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59561089 is sourced from PubChem (CID 59561089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).