2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile

C36H27N3+2 — CID 170010292

IUPAC2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile
SMILESC=C1[n+]2ccc(-c3ccccc3)cc2-c2ccccc2CCC2c3cc(C#N)ccc3-c3cccc4[n+]3C12C4
InChIInChI=1S/C36H27N3/c1-24-36-22-29-11-7-13-34(39(29)36)31-16-14-25(23-37)20-32(31)33(36)17-15-27-10-5-6-12-30(27)35-21-28(18-19-38(24)35)26-8-3-2-4-9-26/h2-14,16,18-21,33H,1,15,17,22H2/q+2
InChIKeyJHUQPRNAGKWZIP-UHFFFAOYSA-N
MW501.63 g/mol
LogP6.60
Rot. Bonds1

About 2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile

2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile (PubChem CID 170010292) has the molecular formula C36H27N3+2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile.

Molecular Properties

Compound Name2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile
PubChem CID170010292
Molecular FormulaC36H27N3+2
Molecular Weight501.63 g/mol
Exact Mass501.22
IUPAC Name2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile
SMILESC=C1[n+]2ccc(-c3ccccc3)cc2-c2ccccc2CCC2c3cc(C#N)ccc3-c3cccc4[n+]3C12C4
InChIInChI=1S/C36H27N3/c1-24-36-22-29-11-7-13-34(39(29)36)31-16-14-25(23-37)20-32(31)33(36)17-15-27-10-5-6-12-30(27)35-21-28(18-19-38(24)35)26-8-3-2-4-9-26/h2-14,16,18-21,33H,1,15,17,22H2/q+2
InChIKeyJHUQPRNAGKWZIP-UHFFFAOYSA-N
XLogP6.60
TPSA31.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile?
The IUPAC name of 2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile (CID 170010292) is 2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile.
What is the SMILES notation for 2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile?
The canonical SMILES for 2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile is C=C1[n+]2ccc(-c3ccccc3)cc2-c2ccccc2CCC2c3cc(C#N)ccc3-c3cccc4[n+]3C12C4.
What is the InChIKey of 2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile?
The InChIKey is JHUQPRNAGKWZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3/c1-24-36-22-29-11-7-13-34(39(29)36)31-16-14-25(23-37)20-32(31)33(36)17-15-27-10-5-6-12-30(27)35-21-28(18-19-38(24)35)26-8-3-2-4-9-26/h2-14,16,18-21,33H,1,15,17,22H2/q+2.
What are the key properties of 2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile?
2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile has a molecular weight of 501.63 g/mol, XLogP of 6.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile is sourced from PubChem (CID 170010292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).