(9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene

C40H46N4+2 — CID 6444491

IUPAC(9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene
SMILESC/C=C1\C[N+]2(C)CCC34c5ccccc5N5/C=C6/C7CC8C9(CC[N+]8(C)C/C7=C\C)c7ccccc7N(/C=C(/C1CC32)C54)C69
InChIInChI=1S/C40H46N4/c1-5-25-23-43(3)17-15-39-31-11-7-10-14-34(31)42-22-30-28-20-36-40(16-18-44(36,4)24-26(28)6-2)32-12-8-9-13-33(32)41(38(30)40)21-29(37(39)42)27(25)19-35(39)43/h5-14,21-22,27-28,35-38H,15-20,23-24H2,1-4H3/q+2/b25-5+,26-6+,29-21-,30-22-
InChIKeyKJHAQFGXJGTJHM-SJVAQDHQSA-N
MW582.84 g/mol
LogP6.42
Rot. Bonds

About (9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene

(9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene (PubChem CID 6444491) has the molecular formula C40H46N4+2 and a molecular weight of 582.84 g/mol. Its IUPAC name is (9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene.

Molecular Properties

Compound Name(9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene
PubChem CID6444491
Molecular FormulaC40H46N4+2
Molecular Weight582.84 g/mol
Exact Mass582.37
IUPAC Name(9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene
SMILESC/C=C1\C[N+]2(C)CCC34c5ccccc5N5/C=C6/C7CC8C9(CC[N+]8(C)C/C7=C\C)c7ccccc7N(/C=C(/C1CC32)C54)C69
InChIInChI=1S/C40H46N4/c1-5-25-23-43(3)17-15-39-31-11-7-10-14-34(31)42-22-30-28-20-36-40(16-18-44(36,4)24-26(28)6-2)32-12-8-9-13-33(32)41(38(30)40)21-29(37(39)42)27(25)19-35(39)43/h5-14,21-22,27-28,35-38H,15-20,23-24H2,1-4H3/q+2/b25-5+,26-6+,29-21-,30-22-
InChIKeyKJHAQFGXJGTJHM-SJVAQDHQSA-N
XLogP6.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.84
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene?
The IUPAC name of (9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene (CID 6444491) is (9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene.
What is the SMILES notation for (9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene?
The canonical SMILES for (9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene is C/C=C1\C[N+]2(C)CCC34c5ccccc5N5/C=C6/C7CC8C9(CC[N+]8(C)C/C7=C\C)c7ccccc7N(/C=C(/C1CC32)C54)C69.
What is the InChIKey of (9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene?
The InChIKey is KJHAQFGXJGTJHM-SJVAQDHQSA-N. The full InChI is InChI=1S/C40H46N4/c1-5-25-23-43(3)17-15-39-31-11-7-10-14-34(31)42-22-30-28-20-36-40(16-18-44(36,4)24-26(28)6-2)32-12-8-9-13-33(32)41(38(30)40)21-29(37(39)42)27(25)19-35(39)43/h5-14,21-22,27-28,35-38H,15-20,23-24H2,1-4H3/q+2/b25-5+,26-6+,29-21-,30-22-.
What are the key properties of (9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene?
(9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene has a molecular weight of 582.84 g/mol, XLogP of 6.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,25Z,28Z,38Z)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene is sourced from PubChem (CID 6444491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).