carbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene)

C60H80N6+2 — CID 162275379

IUPACcarbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene)
SMILESC1=CCC/C=C\CC1.C1=CCC/C=C\CC1.Cc1cc(C)c(-n2cc[n+]3c2C(C)(C)[n+]2ccccc2C3)c(C)c1.Cc1cc(C)c(-n2cc[n+]3c2C(C)(C)[n+]2ccccc2C3)c(C)c1.[CH3-].[CH3-]
InChIInChI=1S/2C21H25N3.2C8H12.2CH3/c2*1-15-12-16(2)19(17(3)13-15)23-11-10-22-14-18-8-6-7-9-24(18)21(4,5)20(22)23;2*1-2-4-6-8-7-5-3-1;;/h2*6-13H,14H2,1-5H3;2*1-2,7-8H,3-6H2;2*1H3/q2*+2;;;2*-1/b;;2*2-1-,8-7?;;
InChIKeyLFCFCVVVRGKBGY-XQEAMHFWSA-N
MW885.34 g/mol
LogP12.49
Rot. Bonds2

About carbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene)

carbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene) (PubChem CID 162275379) has the molecular formula C60H80N6+2 and a molecular weight of 885.34 g/mol. Its IUPAC name is carbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene).

Molecular Properties

Compound Namecarbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene)
PubChem CID162275379
Molecular FormulaC60H80N6+2
Molecular Weight885.34 g/mol
Exact Mass884.64
IUPAC Namecarbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene)
SMILESC1=CCC/C=C\CC1.C1=CCC/C=C\CC1.Cc1cc(C)c(-n2cc[n+]3c2C(C)(C)[n+]2ccccc2C3)c(C)c1.Cc1cc(C)c(-n2cc[n+]3c2C(C)(C)[n+]2ccccc2C3)c(C)c1.[CH3-].[CH3-]
InChIInChI=1S/2C21H25N3.2C8H12.2CH3/c2*1-15-12-16(2)19(17(3)13-15)23-11-10-22-14-18-8-6-7-9-24(18)21(4,5)20(22)23;2*1-2-4-6-8-7-5-3-1;;/h2*6-13H,14H2,1-5H3;2*1-2,7-8H,3-6H2;2*1H3/q2*+2;;;2*-1/b;;2*2-1-,8-7?;;
InChIKeyLFCFCVVVRGKBGY-XQEAMHFWSA-N
XLogP12.49
TPSA25.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.34
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze carbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123981776
1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium
CID 58113536
2-[2-(2-methylbutan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole
CID 143943961
2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium
CID 132992065
2-phenyl-1-(2,4,6-trimethylphenyl)pyrrole
CID 101477910
5,6-dimethyl-1-(2,4,6-trimethylphenyl)-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium
CID 146740117
bis(acetonitrile);bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);1-(2,4,6-trimethylphenyl)-3-[[3-[[3-(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-id-1-yl]methyl]phenyl]methyl]-4,5-dihydro-2H-imidazol-3-ium-2-ide;dichloride
CID 139173794
1-(2,4,6-trimethylphenyl)-2,5-dihydropyrrole
CID 171371589
CID 140820138
CID 140820138
2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide
CID 156773599
1,3-bis(2,4,6-trimethylphenyl)imidazole-2-selone
CID 122228843
lithium 1-(2,4,6-trimethylphenyl)imidazole-2-selenolate
CID 102492610

Frequently Asked Questions

What is the IUPAC name of carbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene)?
The IUPAC name of carbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene) (CID 162275379) is carbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene).
What is the SMILES notation for carbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene)?
The canonical SMILES for carbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene) is C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.Cc1cc(C)c(-n2cc[n+]3c2C(C)(C)[n+]2ccccc2C3)c(C)c1.Cc1cc(C)c(-n2cc[n+]3c2C(C)(C)[n+]2ccccc2C3)c(C)c1.[CH3-].[CH3-].
What is the InChIKey of carbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene)?
The InChIKey is LFCFCVVVRGKBGY-XQEAMHFWSA-N. The full InChI is InChI=1S/2C21H25N3.2C8H12.2CH3/c2*1-15-12-16(2)19(17(3)13-15)23-11-10-22-14-18-8-6-7-9-24(18)21(4,5)20(22)23;2*1-2-4-6-8-7-5-3-1;;/h2*6-13H,14H2,1-5H3;2*1-2,7-8H,3-6H2;2*1H3/q2*+2;;;2*-1/b;;2*2-1-,8-7?;;.
What are the key properties of carbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene)?
carbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene) has a molecular weight of 885.34 g/mol, XLogP of 12.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene) is sourced from PubChem (CID 162275379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).