2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene

C46H52 — CID 173094667

IUPAC2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene
SMILESCCCCc1ccc2c(c1)Cc1c-2ccc(CCCC)c1C1=C2C(C(C)(C)C)=C(C1C)C2(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C46H52/c1-9-11-13-32-19-25-37-34(27-32)28-39-38(37)26-20-33(14-12-10-2)41(39)40-31(5)42-44(45(6,7)8)43(40)46(42,35-21-15-29(3)16-22-35)36-23-17-30(4)18-24-36/h15-27,31H,9-14,28H2,1-8H3
InChIKeyBIJWPRDRSFOROP-UHFFFAOYSA-N
MW604.92 g/mol
LogP12.31
Rot. Bonds9

About 2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene

2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene (PubChem CID 173094667) has the molecular formula C46H52 and a molecular weight of 604.92 g/mol. Its IUPAC name is 2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene.

Molecular Properties

Compound Name2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene
PubChem CID173094667
Molecular FormulaC46H52
Molecular Weight604.92 g/mol
Exact Mass604.41
IUPAC Name2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene
SMILESCCCCc1ccc2c(c1)Cc1c-2ccc(CCCC)c1C1=C2C(C(C)(C)C)=C(C1C)C2(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C46H52/c1-9-11-13-32-19-25-37-34(27-32)28-39-38(37)26-20-33(14-12-10-2)41(39)40-31(5)42-44(45(6,7)8)43(40)46(42,35-21-15-29(3)16-22-35)36-23-17-30(4)18-24-36/h15-27,31H,9-14,28H2,1-8H3
InChIKeyBIJWPRDRSFOROP-UHFFFAOYSA-N
XLogP12.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.92
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene with MolForge

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Related Compounds

2-butyl-1-phenyl-9H-fluorene
CID 154085968
7-bromo-2-hexyl-1-[2,3,4,5,6-pentakis(7-bromo-2-hexyl-9H-fluoren-1-yl)phenyl]-9H-fluorene
CID 141308541
2,4-bis(4-tert-butylphenyl)-6-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-1,3,5-triazine
CID 58412099
5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 10991122
2-butyl-7-[4-(trifluoromethyl)phenyl]-9H-fluorene
CID 139883468
2-(9H-fluoren-2-yl)-5-[5-(7-hexyl-9H-fluoren-2-yl)thiophen-2-yl]thiophene
CID 71446326
1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene
CID 159632047
2-hexyl-9H-fluorene
CID 2801684
2-decyl-9H-fluorene
CID 21095311
1-tert-butyl-2-decyl-9H-fluorene
CID 160798357
1-butyl-2-decyl-9H-fluorene
CID 151429799
1,2-bis(4-octadecylphenyl)-9H-fluorene
CID 150394649

Frequently Asked Questions

What is the IUPAC name of 2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene?
The IUPAC name of 2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene (CID 173094667) is 2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene.
What is the SMILES notation for 2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene?
The canonical SMILES for 2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene is CCCCc1ccc2c(c1)Cc1c-2ccc(CCCC)c1C1=C2C(C(C)(C)C)=C(C1C)C2(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of 2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene?
The InChIKey is BIJWPRDRSFOROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52/c1-9-11-13-32-19-25-37-34(27-32)28-39-38(37)26-20-33(14-12-10-2)41(39)40-31(5)42-44(45(6,7)8)43(40)46(42,35-21-15-29(3)16-22-35)36-23-17-30(4)18-24-36/h15-27,31H,9-14,28H2,1-8H3.
What are the key properties of 2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene?
2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene has a molecular weight of 604.92 g/mol, XLogP of 12.31, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene is sourced from PubChem (CID 173094667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).