8-tert-butyl-4-(4-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-3-methylidenebenzo[f]isoquinolin-3-ium

C30H28N+ — CID 159442321

IUPAC8-tert-butyl-4-(4-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-3-methylidenebenzo[f]isoquinolin-3-ium
SMILESC=[n+]1ccc2c(ccc3cc(C(C)(C)C)ccc32)c1=c1ccc(=C2C=CC=CC2)cc1
InChIInChI=1S/C30H28N/c1-30(2,3)25-15-17-26-24(20-25)14-16-28-27(26)18-19-31(4)29(28)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-8,10-20H,4,9H2,1-3H3/q+1/b22-21-,29-23+
InChIKeyKRICUYQBGMVRGQ-DHSNSKFWSA-N
MW402.56 g/mol
LogP6.17
Rot. Bonds

About 8-tert-butyl-4-(4-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-3-methylidenebenzo[f]isoquinolin-3-ium

8-tert-butyl-4-(4-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-3-methylidenebenzo[f]isoquinolin-3-ium (PubChem CID 159442321) has the molecular formula C30H28N+ and a molecular weight of 402.56 g/mol. Its IUPAC name is 8-tert-butyl-4-(4-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-3-methylidenebenzo[f]isoquinolin-3-ium.

Molecular Properties

Compound Name8-tert-butyl-4-(4-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-3-methylidenebenzo[f]isoquinolin-3-ium
PubChem CID159442321
Molecular FormulaC30H28N+
Molecular Weight402.56 g/mol
Exact Mass402.22
IUPAC Name8-tert-butyl-4-(4-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-3-methylidenebenzo[f]isoquinolin-3-ium
SMILESC=[n+]1ccc2c(ccc3cc(C(C)(C)C)ccc32)c1=c1ccc(=C2C=CC=CC2)cc1
InChIInChI=1S/C30H28N/c1-30(2,3)25-15-17-26-24(20-25)14-16-28-27(26)18-19-31(4)29(28)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-8,10-20H,4,9H2,1-3H3/q+1/b22-21-,29-23+
InChIKeyKRICUYQBGMVRGQ-DHSNSKFWSA-N
XLogP6.17
TPSA5.90 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 177469304
2,8-ditert-butyl-6,6-dimethylnaphtho[1,2-c]isochromene
CID 59611270
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CID 123877985
2,6-ditert-butylanthracene
CID 15740416
2-tert-butylchrysene;2-tert-butylphenanthrene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene;3-tert-butylpicene
CID 158261275
1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene
CID 157219441
1-amino-6-tert-butylnaphthalene-2-thiol
CID 58927019
6-tert-butyl-1-methylnaphthalene
CID 3019609
(3,7-ditert-butylnaphthalen-1-yl)boronic acid
CID 58068101
3,10-bis(trifluoromethyl)picene
CID 88902241
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CID 173284561

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-(4-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-3-methylidenebenzo[f]isoquinolin-3-ium?
The IUPAC name of 8-tert-butyl-4-(4-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-3-methylidenebenzo[f]isoquinolin-3-ium (CID 159442321) is 8-tert-butyl-4-(4-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-3-methylidenebenzo[f]isoquinolin-3-ium.
What is the SMILES notation for 8-tert-butyl-4-(4-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-3-methylidenebenzo[f]isoquinolin-3-ium?
The canonical SMILES for 8-tert-butyl-4-(4-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-3-methylidenebenzo[f]isoquinolin-3-ium is C=[n+]1ccc2c(ccc3cc(C(C)(C)C)ccc32)c1=c1ccc(=C2C=CC=CC2)cc1.
What is the InChIKey of 8-tert-butyl-4-(4-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-3-methylidenebenzo[f]isoquinolin-3-ium?
The InChIKey is KRICUYQBGMVRGQ-DHSNSKFWSA-N. The full InChI is InChI=1S/C30H28N/c1-30(2,3)25-15-17-26-24(20-25)14-16-28-27(26)18-19-31(4)29(28)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-8,10-20H,4,9H2,1-3H3/q+1/b22-21-,29-23+.
What are the key properties of 8-tert-butyl-4-(4-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-3-methylidenebenzo[f]isoquinolin-3-ium?
8-tert-butyl-4-(4-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-3-methylidenebenzo[f]isoquinolin-3-ium has a molecular weight of 402.56 g/mol, XLogP of 6.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-(4-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-3-methylidenebenzo[f]isoquinolin-3-ium is sourced from PubChem (CID 159442321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).