15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene

C32H32 — CID 154606120

IUPAC15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene
SMILESCC(C)(C)c1ccc2c(c1)C1c3ccc(C(C)(C)C)cc3C2c2cc3ccccc3cc21
InChIInChI=1S/C32H32/c1-31(2,3)21-11-13-23-27(17-21)29-24-14-12-22(32(4,5)6)18-28(24)30(23)26-16-20-10-8-7-9-19(20)15-25(26)29/h7-18,29-30H,1-6H3
InChIKeyCTQGTHGVFLKZGP-UHFFFAOYSA-N
MW416.61 g/mol
LogP8.42
Rot. Bonds

About 15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene

15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene (PubChem CID 154606120) has the molecular formula C32H32 and a molecular weight of 416.61 g/mol. Its IUPAC name is 15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene.

Molecular Properties

Compound Name15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene
PubChem CID154606120
Molecular FormulaC32H32
Molecular Weight416.61 g/mol
Exact Mass416.25
IUPAC Name15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene
SMILESCC(C)(C)c1ccc2c(c1)C1c3ccc(C(C)(C)C)cc3C2c2cc3ccccc3cc21
InChIInChI=1S/C32H32/c1-31(2,3)21-11-13-23-27(17-21)29-24-14-12-22(32(4,5)6)18-28(24)30(23)26-16-20-10-8-7-9-19(20)15-25(26)29/h7-18,29-30H,1-6H3
InChIKeyCTQGTHGVFLKZGP-UHFFFAOYSA-N
XLogP8.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene with MolForge

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Related Compounds

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CID 23399582
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CID 102323467
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Frequently Asked Questions

What is the IUPAC name of 15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene?
The IUPAC name of 15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene (CID 154606120) is 15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene.
What is the SMILES notation for 15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene?
The canonical SMILES for 15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene is CC(C)(C)c1ccc2c(c1)C1c3ccc(C(C)(C)C)cc3C2c2cc3ccccc3cc21.
What is the InChIKey of 15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene?
The InChIKey is CTQGTHGVFLKZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32/c1-31(2,3)21-11-13-23-27(17-21)29-24-14-12-22(32(4,5)6)18-28(24)30(23)26-16-20-10-8-7-9-19(20)15-25(26)29/h7-18,29-30H,1-6H3.
What are the key properties of 15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene?
15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene has a molecular weight of 416.61 g/mol, XLogP of 8.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 15,21-ditert-butylhexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19(24),20,22-undecaene is sourced from PubChem (CID 154606120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).