1-[bromo(phenyl)methyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

C27H19Br — CID 10526274

IUPAC1-[bromo(phenyl)methyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESBrC(c1ccccc1)C12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C27H19Br/c28-26(18-10-2-1-3-11-18)27-22-15-7-4-12-19(22)25(20-13-5-8-16-23(20)27)21-14-6-9-17-24(21)27/h1-17,25-26H
InChIKeyUBZZTRQNVDWBKX-UHFFFAOYSA-N
MW423.35 g/mol
LogP6.96
Rot. Bonds2

About 1-[bromo(phenyl)methyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

1-[bromo(phenyl)methyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (PubChem CID 10526274) has the molecular formula C27H19Br and a molecular weight of 423.35 g/mol. Its IUPAC name is 1-[bromo(phenyl)methyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name1-[bromo(phenyl)methyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
PubChem CID10526274
Molecular FormulaC27H19Br
Molecular Weight423.35 g/mol
Exact Mass422.07
IUPAC Name1-[bromo(phenyl)methyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESBrC(c1ccccc1)C12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C27H19Br/c28-26(18-10-2-1-3-11-18)27-22-15-7-4-12-19(22)25(20-13-5-8-16-23(20)27)21-14-6-9-17-24(21)27/h1-17,25-26H
InChIKeyUBZZTRQNVDWBKX-UHFFFAOYSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.35
LogP ≤ 56.96
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 12022631
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CID 11454
(1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene
CID 99723181
dimethyl-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[(Z)-2-phenylethenyl]silane
CID 102465203

Frequently Asked Questions

What is the IUPAC name of 1-[bromo(phenyl)methyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 1-[bromo(phenyl)methyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (CID 10526274) is 1-[bromo(phenyl)methyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 1-[bromo(phenyl)methyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 1-[bromo(phenyl)methyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is BrC(c1ccccc1)C12c3ccccc3C(c3ccccc31)c1ccccc12.
What is the InChIKey of 1-[bromo(phenyl)methyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The InChIKey is UBZZTRQNVDWBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Br/c28-26(18-10-2-1-3-11-18)27-22-15-7-4-12-19(22)25(20-13-5-8-16-23(20)27)21-14-6-9-17-24(21)27/h1-17,25-26H.
What are the key properties of 1-[bromo(phenyl)methyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
1-[bromo(phenyl)methyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene has a molecular weight of 423.35 g/mol, XLogP of 6.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(phenyl)methyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 10526274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).