14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene

C40H40 — CID 639923

IUPAC14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene
SMILESCC(C)(C)c1cc2ccc3ccccc3ccc3cc(C(C)(C)C)cc(ccc4ccccc4ccc(c1)c2)c3
InChIInChI=1S/C40H40/c1-39(2,3)37-25-29-15-19-33-11-7-9-13-35(33)21-17-31-24-32(28-38(27-31)40(4,5)6)18-22-36-14-10-8-12-34(36)20-16-30(23-29)26-37/h7-28H,1-6H3/b19-15-,20-16+,21-17+,22-18+
InChIKeyLSMDXWQALZDOCQ-OEBBTMDJSA-N
MW520.76 g/mol
LogP11.71
Rot. Bonds

About 14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene

14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene (PubChem CID 639923) has the molecular formula C40H40 and a molecular weight of 520.76 g/mol. Its IUPAC name is 14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene.

Molecular Properties

Compound Name14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene
PubChem CID639923
Molecular FormulaC40H40
Molecular Weight520.76 g/mol
Exact Mass520.31
IUPAC Name14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene
SMILESCC(C)(C)c1cc2ccc3ccccc3ccc3cc(C(C)(C)C)cc(ccc4ccccc4ccc(c1)c2)c3
InChIInChI=1S/C40H40/c1-39(2,3)37-25-29-15-19-33-11-7-9-13-35(33)21-17-31-24-32(28-38(27-31)40(4,5)6)18-22-36-14-10-8-12-34(36)20-16-30(23-29)26-37/h7-28H,1-6H3/b19-15-,20-16+,21-17+,22-18+
InChIKeyLSMDXWQALZDOCQ-OEBBTMDJSA-N
XLogP11.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene?
The IUPAC name of 14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene (CID 639923) is 14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene.
What is the SMILES notation for 14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene?
The canonical SMILES for 14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene is CC(C)(C)c1cc2ccc3ccccc3ccc3cc(C(C)(C)C)cc(ccc4ccccc4ccc(c1)c2)c3.
What is the InChIKey of 14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene?
The InChIKey is LSMDXWQALZDOCQ-OEBBTMDJSA-N. The full InChI is InChI=1S/C40H40/c1-39(2,3)37-25-29-15-19-33-11-7-9-13-35(33)21-17-31-24-32(28-38(27-31)40(4,5)6)18-22-36-14-10-8-12-34(36)20-16-30(23-29)26-37/h7-28H,1-6H3/b19-15-,20-16+,21-17+,22-18+.
What are the key properties of 14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene?
14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene has a molecular weight of 520.76 g/mol, XLogP of 11.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene is sourced from PubChem (CID 639923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).