5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene

C25H25Br — CID 15184281

IUPAC5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene
SMILESBrCc1cc2ccc1CCc1ccc(cc1)CCc1ccc(cc1)CC2
InChIInChI=1S/C25H25Br/c26-18-25-17-23-12-11-21-5-3-19(4-6-21)1-2-20-7-9-22(10-8-20)13-15-24(25)16-14-23/h3-10,14,16-17H,1-2,11-13,15,18H2
InChIKeyOPHFAUBEZDLGEW-UHFFFAOYSA-N
MW405.38 g/mol
LogP6.25
Rot. Bonds1

About 5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene

5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene (PubChem CID 15184281) has the molecular formula C25H25Br and a molecular weight of 405.38 g/mol. Its IUPAC name is 5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene.

Molecular Properties

Compound Name5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene
PubChem CID15184281
Molecular FormulaC25H25Br
Molecular Weight405.38 g/mol
Exact Mass404.11
IUPAC Name5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene
SMILESBrCc1cc2ccc1CCc1ccc(cc1)CCc1ccc(cc1)CC2
InChIInChI=1S/C25H25Br/c26-18-25-17-23-12-11-21-5-3-19(4-6-21)1-2-20-7-9-22(10-8-20)13-15-24(25)16-14-23/h3-10,14,16-17H,1-2,11-13,15,18H2
InChIKeyOPHFAUBEZDLGEW-UHFFFAOYSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.38
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 138965131
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CID 23525991
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CID 15657168
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CID 11585762
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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene?
The IUPAC name of 5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene (CID 15184281) is 5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene.
What is the SMILES notation for 5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene?
The canonical SMILES for 5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene is BrCc1cc2ccc1CCc1ccc(cc1)CCc1ccc(cc1)CC2.
What is the InChIKey of 5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene?
The InChIKey is OPHFAUBEZDLGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Br/c26-18-25-17-23-12-11-21-5-3-19(4-6-21)1-2-20-7-9-22(10-8-20)13-15-24(25)16-14-23/h3-10,14,16-17H,1-2,11-13,15,18H2.
What are the key properties of 5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene?
5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene has a molecular weight of 405.38 g/mol, XLogP of 6.25, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene is sourced from PubChem (CID 15184281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).