1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea

C67H114Br6N2O7 — CID 102343460

IUPAC1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea
SMILESO=C(Nc1cc(OCCCCCCCCCBr)c(OCCCCCCCCCBr)c(OCCCCCCCCCBr)c1)Nc1cc(OCCCCCCCCCBr)c(OCCCCCCCCCBr)c(OCCCCCCCCCBr)c1
InChIInChI=1S/C67H114Br6N2O7/c68-43-31-19-7-1-13-25-37-49-77-61-55-59(56-62(78-50-38-26-14-2-8-20-32-44-69)65(61)81-53-41-29-17-5-11-23-35-47-72)74-67(76)75-60-57-63(79-51-39-27-15-3-9-21-33-45-70)66(82-54-42-30-18-6-12-24-36-48-73)64(58-60)80-52-40-28-16-4-10-22-34-46-71/h55-58H,1-54H2,(H2,74,75,76)
InChIKeyIESABIVDOXXBCM-UHFFFAOYSA-N
MW1539.08 g/mol
LogP24.36
Rot. Bonds62

About 1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea

1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea (PubChem CID 102343460) has the molecular formula C67H114Br6N2O7 and a molecular weight of 1539.08 g/mol. Its IUPAC name is 1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea.

Molecular Properties

Compound Name1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea
PubChem CID102343460
Molecular FormulaC67H114Br6N2O7
Molecular Weight1539.08 g/mol
Exact Mass1532.37
IUPAC Name1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea
SMILESO=C(Nc1cc(OCCCCCCCCCBr)c(OCCCCCCCCCBr)c(OCCCCCCCCCBr)c1)Nc1cc(OCCCCCCCCCBr)c(OCCCCCCCCCBr)c(OCCCCCCCCCBr)c1
InChIInChI=1S/C67H114Br6N2O7/c68-43-31-19-7-1-13-25-37-49-77-61-55-59(56-62(78-50-38-26-14-2-8-20-32-44-69)65(61)81-53-41-29-17-5-11-23-35-47-72)74-67(76)75-60-57-63(79-51-39-27-15-3-9-21-33-45-70)66(82-54-42-30-18-6-12-24-36-48-73)64(58-60)80-52-40-28-16-4-10-22-34-46-71/h55-58H,1-54H2,(H2,74,75,76)
InChIKeyIESABIVDOXXBCM-UHFFFAOYSA-N
XLogP24.36
TPSA96.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds62
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001539.08
LogP ≤ 524.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 101481437
1-(4-methylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869610
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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea?
The IUPAC name of 1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea (CID 102343460) is 1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea.
What is the SMILES notation for 1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea?
The canonical SMILES for 1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea is O=C(Nc1cc(OCCCCCCCCCBr)c(OCCCCCCCCCBr)c(OCCCCCCCCCBr)c1)Nc1cc(OCCCCCCCCCBr)c(OCCCCCCCCCBr)c(OCCCCCCCCCBr)c1.
What is the InChIKey of 1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea?
The InChIKey is IESABIVDOXXBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H114Br6N2O7/c68-43-31-19-7-1-13-25-37-49-77-61-55-59(56-62(78-50-38-26-14-2-8-20-32-44-69)65(61)81-53-41-29-17-5-11-23-35-47-72)74-67(76)75-60-57-63(79-51-39-27-15-3-9-21-33-45-70)66(82-54-42-30-18-6-12-24-36-48-73)64(58-60)80-52-40-28-16-4-10-22-34-46-71/h55-58H,1-54H2,(H2,74,75,76).
What are the key properties of 1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea?
1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea has a molecular weight of 1539.08 g/mol, XLogP of 24.36, 62 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea is sourced from PubChem (CID 102343460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).