16-tert-butyl-9-(3-methylcyclopenta-1,3-dien-1-yl)-5-propyltetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),2,4,8,10,14,16-heptaene

C30H34 — CID 140879728

IUPAC16-tert-butyl-9-(3-methylcyclopenta-1,3-dien-1-yl)-5-propyltetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),2,4,8,10,14,16-heptaene
SMILESCCCC1=CC=C2c3cc(C(C)(C)C)ccc3C3C=CC(C4=CC(C)=CC4)=C3CC12
InChIInChI=1S/C30H34/c1-6-7-20-10-12-26-27(20)18-29-23(21-9-8-19(2)16-21)14-15-25(29)24-13-11-22(17-28(24)26)30(3,4)5/h8,10-17,25,27H,6-7,9,18H2,1-5H3
InChIKeyAHYOCPCPKBTVIG-UHFFFAOYSA-N
MW394.60 g/mol
LogP8.35
Rot. Bonds3

About 16-tert-butyl-9-(3-methylcyclopenta-1,3-dien-1-yl)-5-propyltetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),2,4,8,10,14,16-heptaene

16-tert-butyl-9-(3-methylcyclopenta-1,3-dien-1-yl)-5-propyltetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),2,4,8,10,14,16-heptaene (PubChem CID 140879728) has the molecular formula C30H34 and a molecular weight of 394.60 g/mol. Its IUPAC name is 16-tert-butyl-9-(3-methylcyclopenta-1,3-dien-1-yl)-5-propyltetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),2,4,8,10,14,16-heptaene.

Molecular Properties

Compound Name16-tert-butyl-9-(3-methylcyclopenta-1,3-dien-1-yl)-5-propyltetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),2,4,8,10,14,16-heptaene
PubChem CID140879728
Molecular FormulaC30H34
Molecular Weight394.60 g/mol
Exact Mass394.27
IUPAC Name16-tert-butyl-9-(3-methylcyclopenta-1,3-dien-1-yl)-5-propyltetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),2,4,8,10,14,16-heptaene
SMILESCCCC1=CC=C2c3cc(C(C)(C)C)ccc3C3C=CC(C4=CC(C)=CC4)=C3CC12
InChIInChI=1S/C30H34/c1-6-7-20-10-12-26-27(20)18-29-23(21-9-8-19(2)16-21)14-15-25(29)24-13-11-22(17-28(24)26)30(3,4)5/h8,10-17,25,27H,6-7,9,18H2,1-5H3
InChIKeyAHYOCPCPKBTVIG-UHFFFAOYSA-N
XLogP8.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 16-tert-butyl-9-(3-methylcyclopenta-1,3-dien-1-yl)-5-propyltetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),2,4,8,10,14,16-heptaene with MolForge

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Related Compounds

3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene
CID 157279326
3-methyl-1-propylcyclopenta-1,3-diene
CID 18314972
[4-[3,6-ditert-butyl-9-(2,2-diphenylpropyl)-9H-fluoren-1-yl]cyclopenta-1,4-dien-1-yl]-trimethylsilane
CID 18672948
3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene
CID 172998747
9-(2-tert-butylphenyl)-2-methyl-4aH-fluorene
CID 136835539
3,6-ditert-butyl-2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-9H-fluorene
CID 158950739
6-tert-butyl-1,2,3,4-tetrapropylnaphthalene
CID 101211334
12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene
CID 91230153
4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene
CID 58674037
3,6-ditert-butyl-9-[2-(2-methyl-1H-inden-1-yl)ethyl]-9H-fluorene
CID 91296033
2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,4-dipropylfluorene
CID 87109925
3,6-ditert-butyl-9-[1-(2-methyl-1H-inden-4-yl)ethyl]-9H-fluorene
CID 173141527

Frequently Asked Questions

What is the IUPAC name of 16-tert-butyl-9-(3-methylcyclopenta-1,3-dien-1-yl)-5-propyltetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),2,4,8,10,14,16-heptaene?
The IUPAC name of 16-tert-butyl-9-(3-methylcyclopenta-1,3-dien-1-yl)-5-propyltetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),2,4,8,10,14,16-heptaene (CID 140879728) is 16-tert-butyl-9-(3-methylcyclopenta-1,3-dien-1-yl)-5-propyltetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),2,4,8,10,14,16-heptaene.
What is the SMILES notation for 16-tert-butyl-9-(3-methylcyclopenta-1,3-dien-1-yl)-5-propyltetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),2,4,8,10,14,16-heptaene?
The canonical SMILES for 16-tert-butyl-9-(3-methylcyclopenta-1,3-dien-1-yl)-5-propyltetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),2,4,8,10,14,16-heptaene is CCCC1=CC=C2c3cc(C(C)(C)C)ccc3C3C=CC(C4=CC(C)=CC4)=C3CC12.
What is the InChIKey of 16-tert-butyl-9-(3-methylcyclopenta-1,3-dien-1-yl)-5-propyltetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),2,4,8,10,14,16-heptaene?
The InChIKey is AHYOCPCPKBTVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34/c1-6-7-20-10-12-26-27(20)18-29-23(21-9-8-19(2)16-21)14-15-25(29)24-13-11-22(17-28(24)26)30(3,4)5/h8,10-17,25,27H,6-7,9,18H2,1-5H3.
What are the key properties of 16-tert-butyl-9-(3-methylcyclopenta-1,3-dien-1-yl)-5-propyltetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),2,4,8,10,14,16-heptaene?
16-tert-butyl-9-(3-methylcyclopenta-1,3-dien-1-yl)-5-propyltetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),2,4,8,10,14,16-heptaene has a molecular weight of 394.60 g/mol, XLogP of 8.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16-tert-butyl-9-(3-methylcyclopenta-1,3-dien-1-yl)-5-propyltetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),2,4,8,10,14,16-heptaene is sourced from PubChem (CID 140879728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).