9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C37H42 — CID 162121013

IUPAC9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESC1=CC2CC1C1C3CC(c4ccccc4)C(C3)C21.CC1(c2ccccc2)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C19H22.C18H20/c1-19(15-5-3-2-4-6-15)11-14-10-16(19)18-13-8-7-12(9-13)17(14)18;1-2-4-11(5-3-1)15-9-14-10-16(15)18-13-7-6-12(8-13)17(14)18/h2-8,12-14,16-18H,9-11H2,1H3;1-7,12-18H,8-10H2
InChIKeyZHKFAXOWNOMDGE-UHFFFAOYSA-N
MW486.74 g/mol
LogP8.67
Rot. Bonds2

About 9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene

9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 162121013) has the molecular formula C37H42 and a molecular weight of 486.74 g/mol. Its IUPAC name is 9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID162121013
Molecular FormulaC37H42
Molecular Weight486.74 g/mol
Exact Mass486.33
IUPAC Name9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESC1=CC2CC1C1C3CC(c4ccccc4)C(C3)C21.CC1(c2ccccc2)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C19H22.C18H20/c1-19(15-5-3-2-4-6-15)11-14-10-16(19)18-13-8-7-12(9-13)17(14)18;1-2-4-11(5-3-1)15-9-14-10-16(15)18-13-7-6-12(8-13)17(14)18/h2-8,12-14,16-18H,9-11H2,1H3;1-7,12-18H,8-10H2
InChIKeyZHKFAXOWNOMDGE-UHFFFAOYSA-N
XLogP8.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of 9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 162121013) is 9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for 9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for 9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene is C1=CC2CC1C1C3CC(c4ccccc4)C(C3)C21.CC1(c2ccccc2)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is ZHKFAXOWNOMDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22.C18H20/c1-19(15-5-3-2-4-6-15)11-14-10-16(19)18-13-8-7-12(9-13)17(14)18;1-2-4-11(5-3-1)15-9-14-10-16(15)18-13-7-6-12(8-13)17(14)18/h2-8,12-14,16-18H,9-11H2,1H3;1-7,12-18H,8-10H2.
What are the key properties of 9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 486.74 g/mol, XLogP of 8.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 162121013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).