6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene

C29H30N2 — CID 129040049

IUPAC6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene
SMILESC=C/C=C\C=C\C1=CC(C)=NCC2=C1CCC1=CC(C3C=CC=CC=C3)C=C(C)N=C12
InChIInChI=1S/C29H30N2/c1-4-5-6-9-14-24-17-21(2)30-20-28-27(24)16-15-25-19-26(18-22(3)31-29(25)28)23-12-10-7-8-11-13-23/h4-14,17-19,23,26H,1,15-16,20H2,2-3H3/b6-5-,14-9+
InChIKeyCBVCIXJPLFUYMK-HMLIUESASA-N
MW406.57 g/mol
LogP6.98
Rot. Bonds4

About 6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene

6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene (PubChem CID 129040049) has the molecular formula C29H30N2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene.

Molecular Properties

Compound Name6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene
PubChem CID129040049
Molecular FormulaC29H30N2
Molecular Weight406.57 g/mol
Exact Mass406.24
IUPAC Name6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene
SMILESC=C/C=C\C=C\C1=CC(C)=NCC2=C1CCC1=CC(C3C=CC=CC=C3)C=C(C)N=C12
InChIInChI=1S/C29H30N2/c1-4-5-6-9-14-24-17-21(2)30-20-28-27(24)16-15-25-19-26(18-22(3)31-29(25)28)23-12-10-7-8-11-13-23/h4-14,17-19,23,26H,1,15-16,20H2,2-3H3/b6-5-,14-9+
InChIKeyCBVCIXJPLFUYMK-HMLIUESASA-N
XLogP6.98
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene?
The IUPAC name of 6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene (CID 129040049) is 6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene.
What is the SMILES notation for 6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene?
The canonical SMILES for 6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene is C=C/C=C\C=C\C1=CC(C)=NCC2=C1CCC1=CC(C3C=CC=CC=C3)C=C(C)N=C12.
What is the InChIKey of 6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene?
The InChIKey is CBVCIXJPLFUYMK-HMLIUESASA-N. The full InChI is InChI=1S/C29H30N2/c1-4-5-6-9-14-24-17-21(2)30-20-28-27(24)16-15-25-19-26(18-22(3)31-29(25)28)23-12-10-7-8-11-13-23/h4-14,17-19,23,26H,1,15-16,20H2,2-3H3/b6-5-,14-9+.
What are the key properties of 6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene?
6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene has a molecular weight of 406.57 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene is sourced from PubChem (CID 129040049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).