1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene

C31H30 — CID 87754268

IUPAC1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene
SMILESCCCCc1c2c(cc(C)c1-c1ccccc1)-c1cc(C)c(-c3ccccc3)cc1C2
InChIInChI=1S/C31H30/c1-4-5-16-26-30-20-25-19-27(23-12-8-6-9-13-23)21(2)17-28(25)29(30)18-22(3)31(26)24-14-10-7-11-15-24/h6-15,17-19H,4-5,16,20H2,1-3H3
InChIKeyYJKZVKMCLRFTLH-UHFFFAOYSA-N
MW402.58 g/mol
LogP8.55
Rot. Bonds5

About 1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene

1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene (PubChem CID 87754268) has the molecular formula C31H30 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene.

Molecular Properties

Compound Name1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene
PubChem CID87754268
Molecular FormulaC31H30
Molecular Weight402.58 g/mol
Exact Mass402.23
IUPAC Name1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene
SMILESCCCCc1c2c(cc(C)c1-c1ccccc1)-c1cc(C)c(-c3ccccc3)cc1C2
InChIInChI=1S/C31H30/c1-4-5-16-26-30-20-25-19-27(23-12-8-6-9-13-23)21(2)17-28(25)29(30)18-22(3)31(26)24-14-10-7-11-15-24/h6-15,17-19H,4-5,16,20H2,1-3H3
InChIKeyYJKZVKMCLRFTLH-UHFFFAOYSA-N
XLogP8.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-dioctyl-3-phenyl-9H-fluorene
CID 140695586
1,2,3-tributyl-9H-fluorene
CID 90984374
2-butyl-1-phenyl-9H-fluorene
CID 154085968
1,2-diphenyl-3-propyl-9H-fluorene
CID 174971839
4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene
CID 10670225
1,2-dibutyl-3,5-diphenylbenzene
CID 174699980
3-butyl-4-methyl-2-phenylaniline
CID 22762469
4,7-dibutyl-5-phenyl-1,3-dihydro-2-benzofuran
CID 70876576
2,3-dibutyl-9H-fluoren-1-amine
CID 151540812
1,3-di(butan-2-yl)-4-butyl-2,5-diphenylbenzene
CID 123884738
1-methyl-6-phenyl-9H-fluorene
CID 157259892
3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene
CID 15326872

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene?
The IUPAC name of 1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene (CID 87754268) is 1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene.
What is the SMILES notation for 1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene?
The canonical SMILES for 1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene is CCCCc1c2c(cc(C)c1-c1ccccc1)-c1cc(C)c(-c3ccccc3)cc1C2.
What is the InChIKey of 1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene?
The InChIKey is YJKZVKMCLRFTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30/c1-4-5-16-26-30-20-25-19-27(23-12-8-6-9-13-23)21(2)17-28(25)29(30)18-22(3)31(26)24-14-10-7-11-15-24/h6-15,17-19H,4-5,16,20H2,1-3H3.
What are the key properties of 1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene?
1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene has a molecular weight of 402.58 g/mol, XLogP of 8.55, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene is sourced from PubChem (CID 87754268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).