(2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E,28E,30Z)-13,18-ditert-butylbicyclo[30.4.1]heptatriaconta-1(36),2,4,6,8,10,12,18,20,22,24,26,28,30,32,34-hexadecaen-14,16-diyne

C45H48 — CID 23281296

IUPAC(2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E,28E,30Z)-13,18-ditert-butylbicyclo[30.4.1]heptatriaconta-1(36),2,4,6,8,10,12,18,20,22,24,26,28,30,32,34-hexadecaen-14,16-diyne
SMILESCC(C)(C)/C1=C\C=C\C=C\C=C\C=C\C=C\C=C/C2=CC=CC=C(/C=C/C=C/C=C/C=C/C=C/C=C(\C(C)(C)C)C#CC#C1)C2
InChIInChI=1S/C45H48/c1-44(2,3)42-35-25-21-17-13-9-7-8-11-15-19-23-31-40-33-27-28-34-41(39-40)32-24-20-16-12-10-14-18-22-26-36-43(45(4,5)6)38-30-29-37-42/h7-28,31-36H,39H2,1-6H3/b8-7+,9-7+,11-8+,12-10+,13-9-,14-10+,15-11+,16-12+,17-13+,18-14+,19-15+,20-16+,21-17-,22-18+,23-19+,24-20+,25-21+,26-22+,31-23-,32-24+,35-25+,36-26+,40-31+,41-32-,42-35-,43-36-
InChIKeyRNHNVLSZYPKWSY-OQTRVWRDSA-N
MW588.88 g/mol
LogP11.88
Rot. Bonds

About (2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E,28E,30Z)-13,18-ditert-butylbicyclo[30.4.1]heptatriaconta-1(36),2,4,6,8,10,12,18,20,22,24,26,28,30,32,34-hexadecaen-14,16-diyne

(2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E,28E,30Z)-13,18-ditert-butylbicyclo[30.4.1]heptatriaconta-1(36),2,4,6,8,10,12,18,20,22,24,26,28,30,32,34-hexadecaen-14,16-diyne (PubChem CID 23281296) has the molecular formula C45H48 and a molecular weight of 588.88 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E,28E,30Z)-13,18-ditert-butylbicyclo[30.4.1]heptatriaconta-1(36),2,4,6,8,10,12,18,20,22,24,26,28,30,32,34-hexadecaen-14,16-diyne.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E,28E,30Z)-13,18-ditert-butylbicyclo[30.4.1]heptatriaconta-1(36),2,4,6,8,10,12,18,20,22,24,26,28,30,32,34-hexadecaen-14,16-diyne
PubChem CID23281296
Molecular FormulaC45H48
Molecular Weight588.88 g/mol
Exact Mass588.38
IUPAC Name(2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E,28E,30Z)-13,18-ditert-butylbicyclo[30.4.1]heptatriaconta-1(36),2,4,6,8,10,12,18,20,22,24,26,28,30,32,34-hexadecaen-14,16-diyne
SMILESCC(C)(C)/C1=C\C=C\C=C\C=C\C=C\C=C\C=C/C2=CC=CC=C(/C=C/C=C/C=C/C=C/C=C/C=C(\C(C)(C)C)C#CC#C1)C2
InChIInChI=1S/C45H48/c1-44(2,3)42-35-25-21-17-13-9-7-8-11-15-19-23-31-40-33-27-28-34-41(39-40)32-24-20-16-12-10-14-18-22-26-36-43(45(4,5)6)38-30-29-37-42/h7-28,31-36H,39H2,1-6H3/b8-7+,9-7+,11-8+,12-10+,13-9-,14-10+,15-11+,16-12+,17-13+,18-14+,19-15+,20-16+,21-17-,22-18+,23-19+,24-20+,25-21+,26-22+,31-23-,32-24+,35-25+,36-26+,40-31+,41-32-,42-35-,43-36-
InChIKeyRNHNVLSZYPKWSY-OQTRVWRDSA-N
XLogP11.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.88
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E,28E,30Z)-13,18-ditert-butylbicyclo[30.4.1]heptatriaconta-1(36),2,4,6,8,10,12,18,20,22,24,26,28,30,32,34-hexadecaen-14,16-diyne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E,28E,30Z)-13,18-ditert-butylbicyclo[30.4.1]heptatriaconta-1(36),2,4,6,8,10,12,18,20,22,24,26,28,30,32,34-hexadecaen-14,16-diyne?
The IUPAC name of (2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E,28E,30Z)-13,18-ditert-butylbicyclo[30.4.1]heptatriaconta-1(36),2,4,6,8,10,12,18,20,22,24,26,28,30,32,34-hexadecaen-14,16-diyne (CID 23281296) is (2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E,28E,30Z)-13,18-ditert-butylbicyclo[30.4.1]heptatriaconta-1(36),2,4,6,8,10,12,18,20,22,24,26,28,30,32,34-hexadecaen-14,16-diyne.
What is the SMILES notation for (2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E,28E,30Z)-13,18-ditert-butylbicyclo[30.4.1]heptatriaconta-1(36),2,4,6,8,10,12,18,20,22,24,26,28,30,32,34-hexadecaen-14,16-diyne?
The canonical SMILES for (2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E,28E,30Z)-13,18-ditert-butylbicyclo[30.4.1]heptatriaconta-1(36),2,4,6,8,10,12,18,20,22,24,26,28,30,32,34-hexadecaen-14,16-diyne is CC(C)(C)/C1=C\C=C\C=C\C=C\C=C\C=C\C=C/C2=CC=CC=C(/C=C/C=C/C=C/C=C/C=C/C=C(\C(C)(C)C)C#CC#C1)C2.
What is the InChIKey of (2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E,28E,30Z)-13,18-ditert-butylbicyclo[30.4.1]heptatriaconta-1(36),2,4,6,8,10,12,18,20,22,24,26,28,30,32,34-hexadecaen-14,16-diyne?
The InChIKey is RNHNVLSZYPKWSY-OQTRVWRDSA-N. The full InChI is InChI=1S/C45H48/c1-44(2,3)42-35-25-21-17-13-9-7-8-11-15-19-23-31-40-33-27-28-34-41(39-40)32-24-20-16-12-10-14-18-22-26-36-43(45(4,5)6)38-30-29-37-42/h7-28,31-36H,39H2,1-6H3/b8-7+,9-7+,11-8+,12-10+,13-9-,14-10+,15-11+,16-12+,17-13+,18-14+,19-15+,20-16+,21-17-,22-18+,23-19+,24-20+,25-21+,26-22+,31-23-,32-24+,35-25+,36-26+,40-31+,41-32-,42-35-,43-36-.
What are the key properties of (2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E,28E,30Z)-13,18-ditert-butylbicyclo[30.4.1]heptatriaconta-1(36),2,4,6,8,10,12,18,20,22,24,26,28,30,32,34-hexadecaen-14,16-diyne?
(2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E,28E,30Z)-13,18-ditert-butylbicyclo[30.4.1]heptatriaconta-1(36),2,4,6,8,10,12,18,20,22,24,26,28,30,32,34-hexadecaen-14,16-diyne has a molecular weight of 588.88 g/mol, XLogP of 11.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12E,18E,20E,22E,24E,26E,28E,30Z)-13,18-ditert-butylbicyclo[30.4.1]heptatriaconta-1(36),2,4,6,8,10,12,18,20,22,24,26,28,30,32,34-hexadecaen-14,16-diyne is sourced from PubChem (CID 23281296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).