6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C24H31Cl — CID 14692240

IUPAC6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCC(C)(C)c1ccc2c(c1)CCc1cc(C(C)(C)C)cc(CCl)c1C2
InChIInChI=1S/C24H31Cl/c1-23(2,3)20-10-9-17-14-22-18(8-7-16(17)11-20)12-21(24(4,5)6)13-19(22)15-25/h9-13H,7-8,14-15H2,1-6H3
InChIKeyQCWYEHNOUKENSN-UHFFFAOYSA-N
MW354.97 g/mol
LogP6.71
Rot. Bonds1

About 6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 14692240) has the molecular formula C24H31Cl and a molecular weight of 354.97 g/mol. Its IUPAC name is 6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID14692240
Molecular FormulaC24H31Cl
Molecular Weight354.97 g/mol
Exact Mass354.21
IUPAC Name6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCC(C)(C)c1ccc2c(c1)CCc1cc(C(C)(C)C)cc(CCl)c1C2
InChIInChI=1S/C24H31Cl/c1-23(2,3)20-10-9-17-14-22-18(8-7-16(17)11-20)12-21(24(4,5)6)13-19(22)15-25/h9-13H,7-8,14-15H2,1-6H3
InChIKeyQCWYEHNOUKENSN-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.97
LogP ≤ 56.71
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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2,6-ditert-butyl-9H-fluorene;dichlorotitanium
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1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene
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2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol
CID 163562027
CID 23078665
CID 23078665
1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263157
6,13,20,27-tetratert-butylpentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4,6,8(32),11,13,15(31),18(30),19,21,25(29),26-dodecaene-29,30,31,32-tetrol
CID 12707932

Frequently Asked Questions

What is the IUPAC name of 6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 14692240) is 6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is CC(C)(C)c1ccc2c(c1)CCc1cc(C(C)(C)C)cc(CCl)c1C2.
What is the InChIKey of 6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is QCWYEHNOUKENSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl/c1-23(2,3)20-10-9-17-14-22-18(8-7-16(17)11-20)12-21(24(4,5)6)13-19(22)15-25/h9-13H,7-8,14-15H2,1-6H3.
What are the key properties of 6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 354.97 g/mol, XLogP of 6.71, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 14692240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).