(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene

C26H30 — CID 102076413

IUPAC(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene
SMILESCC(C)(C)C1=CC2=CC=C3C=C(C(C)(C)C)C=C4C#CC(=C1)[C@@]2(C)[C@]43C
InChIInChI=1S/C26H30/c1-23(2,3)21-13-17-9-11-19-15-22(24(4,5)6)16-20-12-10-18(14-21)25(17,7)26(19,20)8/h9,11,13-16H,1-8H3/t25-,26-/m0/s1
InChIKeySLCWGWAENYXURG-UIOOFZCWSA-N
MW342.53 g/mol
LogP6.71
Rot. Bonds

About (10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene

(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene (PubChem CID 102076413) has the molecular formula C26H30 and a molecular weight of 342.53 g/mol. Its IUPAC name is (10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene.

Molecular Properties

Compound Name(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene
PubChem CID102076413
Molecular FormulaC26H30
Molecular Weight342.53 g/mol
Exact Mass342.23
IUPAC Name(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene
SMILESCC(C)(C)C1=CC2=CC=C3C=C(C(C)(C)C)C=C4C#CC(=C1)[C@@]2(C)[C@]43C
InChIInChI=1S/C26H30/c1-23(2,3)21-13-17-9-11-19-15-22(24(4,5)6)16-20-12-10-18(14-21)25(17,7)26(19,20)8/h9,11,13-16H,1-8H3/t25-,26-/m0/s1
InChIKeySLCWGWAENYXURG-UIOOFZCWSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene 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

9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene
CID 101391593
1,4-ditert-butyl-5,5-dimethylcyclopenta-1,3-diene
CID 158400827
(39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne
CID 11050944
(12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid
CID 102326437
2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane
CID 145196809
5-tert-butyl-1,1,3-trimethyl-2H-pentalene
CID 86662536
2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene
CID 546588
(2Z,14Z)-5,11,17,23-tetratert-butyl-26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),2,4,6,9(27),10,12,14,16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 15977658
(5E)-2-tert-butyl-5-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene
CID 13040099
2-tert-butyl-5-iodo-5-methylcyclopenta-1,3-diene
CID 134354765
4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium
CID 145196676
1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene
CID 15250287

Frequently Asked Questions

What is the IUPAC name of (10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene?
The IUPAC name of (10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene (CID 102076413) is (10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene.
What is the SMILES notation for (10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene?
The canonical SMILES for (10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene is CC(C)(C)C1=CC2=CC=C3C=C(C(C)(C)C)C=C4C#CC(=C1)[C@@]2(C)[C@]43C.
What is the InChIKey of (10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene?
The InChIKey is SLCWGWAENYXURG-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H30/c1-23(2,3)21-13-17-9-11-19-15-22(24(4,5)6)16-20-12-10-18(14-21)25(17,7)26(19,20)8/h9,11,13-16H,1-8H3/t25-,26-/m0/s1.
What are the key properties of (10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene?
(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene has a molecular weight of 342.53 g/mol, XLogP of 6.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene is sourced from PubChem (CID 102076413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).