methane;1-methyl-2-[(1Z,4Z)-3,3,6-trimethylhepta-1,4-dienyl]naphthalene;5,5,14,14-tetramethyltricyclo[9.5.0.02,8]hexadeca-1(11),2(8),3,6,9,12,15-heptaene

C42H52 — CID 142083821

IUPACmethane;1-methyl-2-[(1Z,4Z)-3,3,6-trimethylhepta-1,4-dienyl]naphthalene;5,5,14,14-tetramethyltricyclo[9.5.0.02,8]hexadeca-1(11),2(8),3,6,9,12,15-heptaene
SMILESC.CC1(C)C=Cc2ccc3c(c2C=C1)C=CC(C)(C)C=C3.Cc1c(/C=C\C(C)(C)/C=C\C(C)C)ccc2ccccc12
InChIInChI=1S/C21H26.C20H22.CH4/c1-16(2)12-14-21(4,5)15-13-18-10-11-19-8-6-7-9-20(19)17(18)3;1-19(2)11-7-15-5-6-16-8-12-20(3,4)14-10-18(16)17(15)9-13-19;/h6-16H,1-5H3;5-14H,1-4H3;1H4/b14-12-,15-13-;;
InChIKeyVXELEJZDIZEJJD-RQMLOHAESA-N
MW556.88 g/mol
LogP12.85
Rot. Bonds4

About methane;1-methyl-2-[(1Z,4Z)-3,3,6-trimethylhepta-1,4-dienyl]naphthalene;5,5,14,14-tetramethyltricyclo[9.5.0.02,8]hexadeca-1(11),2(8),3,6,9,12,15-heptaene

methane;1-methyl-2-[(1Z,4Z)-3,3,6-trimethylhepta-1,4-dienyl]naphthalene;5,5,14,14-tetramethyltricyclo[9.5.0.02,8]hexadeca-1(11),2(8),3,6,9,12,15-heptaene (PubChem CID 142083821) has the molecular formula C42H52 and a molecular weight of 556.88 g/mol. Its IUPAC name is methane;1-methyl-2-[(1Z,4Z)-3,3,6-trimethylhepta-1,4-dienyl]naphthalene;5,5,14,14-tetramethyltricyclo[9.5.0.02,8]hexadeca-1(11),2(8),3,6,9,12,15-heptaene.

Molecular Properties

Compound Namemethane;1-methyl-2-[(1Z,4Z)-3,3,6-trimethylhepta-1,4-dienyl]naphthalene;5,5,14,14-tetramethyltricyclo[9.5.0.02,8]hexadeca-1(11),2(8),3,6,9,12,15-heptaene
PubChem CID142083821
Molecular FormulaC42H52
Molecular Weight556.88 g/mol
Exact Mass556.41
IUPAC Namemethane;1-methyl-2-[(1Z,4Z)-3,3,6-trimethylhepta-1,4-dienyl]naphthalene;5,5,14,14-tetramethyltricyclo[9.5.0.02,8]hexadeca-1(11),2(8),3,6,9,12,15-heptaene
SMILESC.CC1(C)C=Cc2ccc3c(c2C=C1)C=CC(C)(C)C=C3.Cc1c(/C=C\C(C)(C)/C=C\C(C)C)ccc2ccccc12
InChIInChI=1S/C21H26.C20H22.CH4/c1-16(2)12-14-21(4,5)15-13-18-10-11-19-8-6-7-9-20(19)17(18)3;1-19(2)11-7-15-5-6-16-8-12-20(3,4)14-10-18(16)17(15)9-13-19;/h6-16H,1-5H3;5-14H,1-4H3;1H4/b14-12-,15-13-;;
InChIKeyVXELEJZDIZEJJD-RQMLOHAESA-N
XLogP12.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.88
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze methane;1-methyl-2-[(1Z,4Z)-3,3,6-trimethylhepta-1,4-dienyl]naphthalene;5,5,14,14-tetramethyltricyclo[9.5.0.02,8]hexadeca-1(11),2(8),3,6,9,12,15-heptaene with MolForge

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Related Compounds

Benzo[a]pyrene
CID 2336
Anthracene
CID 8418
Phenanthrene
CID 995
Pyrene
CID 31423
BENZ(a)ANTHRACENE
CID 5954
Benzo(ghi)perylene
CID 9117
Benzo(E)Pyrene
CID 9128
Chrysene
CID 9171
7,12-Dimethylbenz(a)anthracene
CID 6001
1-Methylpyrene
CID 16932
Dibenzo(a,l)pyrene
CID 9119
2-Methylnaphthalene
CID 7055

Frequently Asked Questions

What is the IUPAC name of methane;1-methyl-2-[(1Z,4Z)-3,3,6-trimethylhepta-1,4-dienyl]naphthalene;5,5,14,14-tetramethyltricyclo[9.5.0.02,8]hexadeca-1(11),2(8),3,6,9,12,15-heptaene?
The IUPAC name of methane;1-methyl-2-[(1Z,4Z)-3,3,6-trimethylhepta-1,4-dienyl]naphthalene;5,5,14,14-tetramethyltricyclo[9.5.0.02,8]hexadeca-1(11),2(8),3,6,9,12,15-heptaene (CID 142083821) is methane;1-methyl-2-[(1Z,4Z)-3,3,6-trimethylhepta-1,4-dienyl]naphthalene;5,5,14,14-tetramethyltricyclo[9.5.0.02,8]hexadeca-1(11),2(8),3,6,9,12,15-heptaene.
What is the SMILES notation for methane;1-methyl-2-[(1Z,4Z)-3,3,6-trimethylhepta-1,4-dienyl]naphthalene;5,5,14,14-tetramethyltricyclo[9.5.0.02,8]hexadeca-1(11),2(8),3,6,9,12,15-heptaene?
The canonical SMILES for methane;1-methyl-2-[(1Z,4Z)-3,3,6-trimethylhepta-1,4-dienyl]naphthalene;5,5,14,14-tetramethyltricyclo[9.5.0.02,8]hexadeca-1(11),2(8),3,6,9,12,15-heptaene is C.CC1(C)C=Cc2ccc3c(c2C=C1)C=CC(C)(C)C=C3.Cc1c(/C=C\C(C)(C)/C=C\C(C)C)ccc2ccccc12.
What is the InChIKey of methane;1-methyl-2-[(1Z,4Z)-3,3,6-trimethylhepta-1,4-dienyl]naphthalene;5,5,14,14-tetramethyltricyclo[9.5.0.02,8]hexadeca-1(11),2(8),3,6,9,12,15-heptaene?
The InChIKey is VXELEJZDIZEJJD-RQMLOHAESA-N. The full InChI is InChI=1S/C21H26.C20H22.CH4/c1-16(2)12-14-21(4,5)15-13-18-10-11-19-8-6-7-9-20(19)17(18)3;1-19(2)11-7-15-5-6-16-8-12-20(3,4)14-10-18(16)17(15)9-13-19;/h6-16H,1-5H3;5-14H,1-4H3;1H4/b14-12-,15-13-;;.
What are the key properties of methane;1-methyl-2-[(1Z,4Z)-3,3,6-trimethylhepta-1,4-dienyl]naphthalene;5,5,14,14-tetramethyltricyclo[9.5.0.02,8]hexadeca-1(11),2(8),3,6,9,12,15-heptaene?
methane;1-methyl-2-[(1Z,4Z)-3,3,6-trimethylhepta-1,4-dienyl]naphthalene;5,5,14,14-tetramethyltricyclo[9.5.0.02,8]hexadeca-1(11),2(8),3,6,9,12,15-heptaene has a molecular weight of 556.88 g/mol, XLogP of 12.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-methyl-2-[(1Z,4Z)-3,3,6-trimethylhepta-1,4-dienyl]naphthalene;5,5,14,14-tetramethyltricyclo[9.5.0.02,8]hexadeca-1(11),2(8),3,6,9,12,15-heptaene is sourced from PubChem (CID 142083821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).