1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene

C38H62 — CID 15250287

IUPAC1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene
SMILESCC(C)(C)C1=CC(C(C)(C)C)=CC(C2C=C(C(C)(C)C)C=C(C(C)(C)C)C=C2C(C)(C)C)C(C(C)(C)C)=C1
InChIInChI=1S/C38H62/c1-33(2,3)25-19-27(35(7,8)9)23-31(37(13,14)15)29(21-25)30-22-26(34(4,5)6)20-28(36(10,11)12)24-32(30)38(16,17)18/h19-24,29-30H,1-18H3
InChIKeyGRDIDZLXKNFCSS-UHFFFAOYSA-N
MW518.91 g/mol
LogP12.08
Rot. Bonds1

About 1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene

1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene (PubChem CID 15250287) has the molecular formula C38H62 and a molecular weight of 518.91 g/mol. Its IUPAC name is 1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene
PubChem CID15250287
Molecular FormulaC38H62
Molecular Weight518.91 g/mol
Exact Mass518.49
IUPAC Name1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene
SMILESCC(C)(C)C1=CC(C(C)(C)C)=CC(C2C=C(C(C)(C)C)C=C(C(C)(C)C)C=C2C(C)(C)C)C(C(C)(C)C)=C1
InChIInChI=1S/C38H62/c1-33(2,3)25-19-27(35(7,8)9)23-31(37(13,14)15)29(21-25)30-22-26(34(4,5)6)20-28(36(10,11)12)24-32(30)38(16,17)18/h19-24,29-30H,1-18H3
InChIKeyGRDIDZLXKNFCSS-UHFFFAOYSA-N
XLogP12.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.91
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 101410468
(6S)-3-tert-butyl-5-(3-tert-butyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)-1,6-dimethylcyclohexa-1,3-diene
CID 91444063
6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol
CID 148909285
5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene
CID 141144536
bis(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-dichlorosilane
CID 139699590
4-tert-butyl-2-(difluoromethyl)-2H-pyrrole
CID 169294432
2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,4-dien-1-ol
CID 5241988
9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene
CID 91496250
2,4,6-tritert-butyl-1,1-dimethyl-1λ5-phosphacyclohexa-1,3,5-triene
CID 134913041
6-tert-butyl-4aH-cyclopenta[c]pyridine
CID 121402448
(2R)-2,3-ditert-butyl-2H-furan-5-one
CID 118478073
3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene
CID 90865842

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene?
The IUPAC name of 1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene (CID 15250287) is 1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene?
The canonical SMILES for 1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene is CC(C)(C)C1=CC(C(C)(C)C)=CC(C2C=C(C(C)(C)C)C=C(C(C)(C)C)C=C2C(C)(C)C)C(C(C)(C)C)=C1.
What is the InChIKey of 1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene?
The InChIKey is GRDIDZLXKNFCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62/c1-33(2,3)25-19-27(35(7,8)9)23-31(37(13,14)15)29(21-25)30-22-26(34(4,5)6)20-28(36(10,11)12)24-32(30)38(16,17)18/h19-24,29-30H,1-18H3.
What are the key properties of 1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene?
1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene has a molecular weight of 518.91 g/mol, XLogP of 12.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 15250287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).