2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane

C44H72Br2 — CID 162484498

IUPAC2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane
SMILESCCCCC1CC2CC1C(C1C3CC(CCCBr)C(C3)C1C1C3CC(CCCC)C(C3)C1C1C3CC(CCCBr)C(C3)C1C)C2C
InChIInChI=1S/C44H72Br2/c1-5-7-11-28-17-31-21-36(28)40(25(31)3)41-33-20-30(14-10-16-46)38(23-33)44(41)42-34-19-29(12-8-6-2)37(24-34)43(42)39-26(4)35-22-32(39)18-27(35)13-9-15-45/h25-44H,5-24H2,1-4H3
InChIKeyGAWJFHPCUNTALQ-UHFFFAOYSA-N
MW760.87 g/mol
LogP13.31
Rot. Bonds15

About 2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane

2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane (PubChem CID 162484498) has the molecular formula C44H72Br2 and a molecular weight of 760.87 g/mol. Its IUPAC name is 2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane
PubChem CID162484498
Molecular FormulaC44H72Br2
Molecular Weight760.87 g/mol
Exact Mass758.40
IUPAC Name2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane
SMILESCCCCC1CC2CC1C(C1C3CC(CCCBr)C(C3)C1C1C3CC(CCCC)C(C3)C1C1C3CC(CCCBr)C(C3)C1C)C2C
InChIInChI=1S/C44H72Br2/c1-5-7-11-28-17-31-21-36(28)40(25(31)3)41-33-20-30(14-10-16-46)38(23-33)44(41)42-34-19-29(12-8-6-2)37(24-34)43(42)39-26(4)35-22-32(39)18-27(35)13-9-15-45/h25-44H,5-24H2,1-4H3
InChIKeyGAWJFHPCUNTALQ-UHFFFAOYSA-N
XLogP13.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.87
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane with MolForge

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Related Compounds

4-methyl-9-propyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 22898213
3-butyl-6-methylbicyclo[3.1.1]heptane
CID 147909490
1-butyl-2-(2-methylcyclopropyl)cyclopropane
CID 123941425
9-ethyl-4-methyl-5-pentyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 169052624
1-butyl-2-methylcyclopentane;ethane
CID 143661628
trans-(1R,2S)-1-butyl-2-methylcyclopropane
CID 102002542
cis-(1S,2S)-1-butyl-2-methylcyclopropane
CID 15579941
[(1R,4S)-6-[(1R,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid
CID 59594974
[(1R,4R)-6-[(1S,4S)-5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxymethanesulfonic acid
CID 88999316
(1S)-1-butyl-2-methylcyclohexane
CID 145054487
trans-(1R,2S)-1-butyl-2-methylcyclopentane
CID 6427719
8-hexyltricyclo[5.2.1.02,6]decane
CID 18442200

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane?
The IUPAC name of 2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane (CID 162484498) is 2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane is CCCCC1CC2CC1C(C1C3CC(CCCBr)C(C3)C1C1C3CC(CCCC)C(C3)C1C1C3CC(CCCBr)C(C3)C1C)C2C.
What is the InChIKey of 2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane?
The InChIKey is GAWJFHPCUNTALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72Br2/c1-5-7-11-28-17-31-21-36(28)40(25(31)3)41-33-20-30(14-10-16-46)38(23-33)44(41)42-34-19-29(12-8-6-2)37(24-34)43(42)39-26(4)35-22-32(39)18-27(35)13-9-15-45/h25-44H,5-24H2,1-4H3.
What are the key properties of 2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane?
2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane has a molecular weight of 760.87 g/mol, XLogP of 13.31, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-bromopropyl)-3-(6-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-3-[5-(3-bromopropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-butylbicyclo[2.2.1]heptane is sourced from PubChem (CID 162484498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).