1,17,26-trimethyl-2-methylidene-27-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24(29),25,27-dodecaene

C37H34N2+2 — CID 170052308

IUPAC1,17,26-trimethyl-2-methylidene-27-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24(29),25,27-dodecaene
SMILESC=C1[n+]2ccccc2-c2ccccc2CCC2(C)c3ccccc3-c3cc(C)c(-c4ccccc4)c[n+]3C12C
InChIInChI=1S/C37H34N2/c1-26-24-35-31-18-10-11-19-33(31)36(3)22-21-29-16-8-9-17-30(29)34-20-12-13-23-38(34)27(2)37(36,4)39(35)25-32(26)28-14-6-5-7-15-28/h5-20,23-25H,2,21-22H2,1,3-4H3/q+2
InChIKeyVZCHQIBQSQOACI-UHFFFAOYSA-N
MW506.69 g/mol
LogP7.67
Rot. Bonds1

About 1,17,26-trimethyl-2-methylidene-27-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24(29),25,27-dodecaene

1,17,26-trimethyl-2-methylidene-27-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24(29),25,27-dodecaene (PubChem CID 170052308) has the molecular formula C37H34N2+2 and a molecular weight of 506.69 g/mol. Its IUPAC name is 1,17,26-trimethyl-2-methylidene-27-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24(29),25,27-dodecaene.

Molecular Properties

Compound Name1,17,26-trimethyl-2-methylidene-27-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24(29),25,27-dodecaene
PubChem CID170052308
Molecular FormulaC37H34N2+2
Molecular Weight506.69 g/mol
Exact Mass506.27
IUPAC Name1,17,26-trimethyl-2-methylidene-27-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24(29),25,27-dodecaene
SMILESC=C1[n+]2ccccc2-c2ccccc2CCC2(C)c3ccccc3-c3cc(C)c(-c4ccccc4)c[n+]3C12C
InChIInChI=1S/C37H34N2/c1-26-24-35-31-18-10-11-19-33(31)36(3)22-21-29-16-8-9-17-30(29)34-20-12-13-23-38(34)27(2)37(36,4)39(35)25-32(26)28-14-6-5-7-15-28/h5-20,23-25H,2,21-22H2,1,3-4H3/q+2
InChIKeyVZCHQIBQSQOACI-UHFFFAOYSA-N
XLogP7.67
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,17,26-trimethyl-2-methylidene-27-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24(29),25,27-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,17,26-trimethyl-2-methylidene-27-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24(29),25,27-dodecaene?
The IUPAC name of 1,17,26-trimethyl-2-methylidene-27-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24(29),25,27-dodecaene (CID 170052308) is 1,17,26-trimethyl-2-methylidene-27-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24(29),25,27-dodecaene.
What is the SMILES notation for 1,17,26-trimethyl-2-methylidene-27-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24(29),25,27-dodecaene?
The canonical SMILES for 1,17,26-trimethyl-2-methylidene-27-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24(29),25,27-dodecaene is C=C1[n+]2ccccc2-c2ccccc2CCC2(C)c3ccccc3-c3cc(C)c(-c4ccccc4)c[n+]3C12C.
What is the InChIKey of 1,17,26-trimethyl-2-methylidene-27-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24(29),25,27-dodecaene?
The InChIKey is VZCHQIBQSQOACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2/c1-26-24-35-31-18-10-11-19-33(31)36(3)22-21-29-16-8-9-17-30(29)34-20-12-13-23-38(34)27(2)37(36,4)39(35)25-32(26)28-14-6-5-7-15-28/h5-20,23-25H,2,21-22H2,1,3-4H3/q+2.
What are the key properties of 1,17,26-trimethyl-2-methylidene-27-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24(29),25,27-dodecaene?
1,17,26-trimethyl-2-methylidene-27-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24(29),25,27-dodecaene has a molecular weight of 506.69 g/mol, XLogP of 7.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,17,26-trimethyl-2-methylidene-27-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24(29),25,27-dodecaene is sourced from PubChem (CID 170052308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).