ethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene

C40H48N4 — CID 142185535

IUPACethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene
SMILESC=c1cc2nc(cc3ccc([nH]3)c(/C=C/C=C(C)\C=C/C)c3nc(c(-c4ccc(C)cc4)c(=C)[nH]1)C=C3)CC2C.CC.CC
InChIInChI=1S/C36H36N4.2C2H6/c1-7-9-23(2)10-8-11-31-32-17-16-29(38-32)22-30-20-25(4)35(39-30)21-26(5)37-27(6)36(34-19-18-33(31)40-34)28-14-12-24(3)13-15-28;2*1-2/h7-19,21-22,25,37-38H,5-6,20H2,1-4H3;2*1-2H3/b9-7-,11-8+,23-10-,29-22-,32-31-,35-21+,36-34+;;
InChIKeyMVBRUBWKXVOVKH-WUAXFVSESA-N
MW584.85 g/mol
LogP9.62
Rot. Bonds4

About ethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene

ethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene (PubChem CID 142185535) has the molecular formula C40H48N4 and a molecular weight of 584.85 g/mol. Its IUPAC name is ethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene.

Molecular Properties

Compound Nameethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene
PubChem CID142185535
Molecular FormulaC40H48N4
Molecular Weight584.85 g/mol
Exact Mass584.39
IUPAC Nameethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene
SMILESC=c1cc2nc(cc3ccc([nH]3)c(/C=C/C=C(C)\C=C/C)c3nc(c(-c4ccc(C)cc4)c(=C)[nH]1)C=C3)CC2C.CC.CC
InChIInChI=1S/C36H36N4.2C2H6/c1-7-9-23(2)10-8-11-31-32-17-16-29(38-32)22-30-20-25(4)35(39-30)21-26(5)37-27(6)36(34-19-18-33(31)40-34)28-14-12-24(3)13-15-28;2*1-2/h7-19,21-22,25,37-38H,5-6,20H2,1-4H3;2*1-2H3/b9-7-,11-8+,23-10-,29-22-,32-31-,35-21+,36-34+;;
InChIKeyMVBRUBWKXVOVKH-WUAXFVSESA-N
XLogP9.62
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene?
The IUPAC name of ethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene (CID 142185535) is ethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene.
What is the SMILES notation for ethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene?
The canonical SMILES for ethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene is C=c1cc2nc(cc3ccc([nH]3)c(/C=C/C=C(C)\C=C/C)c3nc(c(-c4ccc(C)cc4)c(=C)[nH]1)C=C3)CC2C.CC.CC.
What is the InChIKey of ethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene?
The InChIKey is MVBRUBWKXVOVKH-WUAXFVSESA-N. The full InChI is InChI=1S/C36H36N4.2C2H6/c1-7-9-23(2)10-8-11-31-32-17-16-29(38-32)22-30-20-25(4)35(39-30)21-26(5)37-27(6)36(34-19-18-33(31)40-34)28-14-12-24(3)13-15-28;2*1-2/h7-19,21-22,25,37-38H,5-6,20H2,1-4H3;2*1-2H3/b9-7-,11-8+,23-10-,29-22-,32-31-,35-21+,36-34+;;.
What are the key properties of ethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene?
ethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene has a molecular weight of 584.85 g/mol, XLogP of 9.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;18-methyl-7-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-13,15-dimethylidene-12-(4-methylphenyl)-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),2,4,6,8(21),9,11,16-octaene is sourced from PubChem (CID 142185535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).