5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene

C42H44N2+2 — CID 170126479

IUPAC5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene
SMILESC=C1C2C(CCc3ccc(-c4ccccc4)cc3-c3ccc(C(C)(C)C)c[n+]31)c1ccccc1-c1ccc(C(C)(C)C)c[n+]12
InChIInChI=1S/C42H44N2/c1-28-40-36(34-15-11-12-16-35(34)38-23-20-33(27-44(38)40)42(5,6)7)22-19-30-17-18-31(29-13-9-8-10-14-29)25-37(30)39-24-21-32(26-43(28)39)41(2,3)4/h8-18,20-21,23-27,36,40H,1,19,22H2,2-7H3/q+2
InChIKeyOLXASAOMRGUBGF-UHFFFAOYSA-N
MW576.83 g/mol
LogP9.61
Rot. Bonds1

About 5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene

5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene (PubChem CID 170126479) has the molecular formula C42H44N2+2 and a molecular weight of 576.83 g/mol. Its IUPAC name is 5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene.

Molecular Properties

Compound Name5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene
PubChem CID170126479
Molecular FormulaC42H44N2+2
Molecular Weight576.83 g/mol
Exact Mass576.35
IUPAC Name5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene
SMILESC=C1C2C(CCc3ccc(-c4ccccc4)cc3-c3ccc(C(C)(C)C)c[n+]31)c1ccccc1-c1ccc(C(C)(C)C)c[n+]12
InChIInChI=1S/C42H44N2/c1-28-40-36(34-15-11-12-16-35(34)38-23-20-33(27-44(38)40)42(5,6)7)22-19-30-17-18-31(29-13-9-8-10-14-29)25-37(30)39-24-21-32(26-43(28)39)41(2,3)4/h8-18,20-21,23-27,36,40H,1,19,22H2,2-7H3/q+2
InChIKeyOLXASAOMRGUBGF-UHFFFAOYSA-N
XLogP9.61
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.83
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene?
The IUPAC name of 5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene (CID 170126479) is 5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene.
What is the SMILES notation for 5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene?
The canonical SMILES for 5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene is C=C1C2C(CCc3ccc(-c4ccccc4)cc3-c3ccc(C(C)(C)C)c[n+]31)c1ccccc1-c1ccc(C(C)(C)C)c[n+]12.
What is the InChIKey of 5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene?
The InChIKey is OLXASAOMRGUBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N2/c1-28-40-36(34-15-11-12-16-35(34)38-23-20-33(27-44(38)40)42(5,6)7)22-19-30-17-18-31(29-13-9-8-10-14-29)25-37(30)39-24-21-32(26-43(28)39)41(2,3)4/h8-18,20-21,23-27,36,40H,1,19,22H2,2-7H3/q+2.
What are the key properties of 5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene?
5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene has a molecular weight of 576.83 g/mol, XLogP of 9.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene is sourced from PubChem (CID 170126479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).