12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene

C44H68 — CID 59661335

IUPAC12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene
SMILESCC1(C)CCC(C)(C)C2=CC3C(C=C21)C1C=C2C(=CC1C3C1(C)CC(C)(C)C3CC(C(C)(C)C)CC31)C(C)(C)CCC2(C)C
InChIInChI=1S/C44H68/c1-38(2,3)26-19-31-36(20-26)44(14,25-43(31,12)13)37-29-23-34-32(39(4,5)15-17-41(34,8)9)21-27(29)28-22-33-35(24-30(28)37)42(10,11)18-16-40(33,6)7/h21-24,26-31,36-37H,15-20,25H2,1-14H3
InChIKeyOKUYSMUDDWJEDE-UHFFFAOYSA-N
MW597.03 g/mol
LogP12.63
Rot. Bonds1

About 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene

12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene (PubChem CID 59661335) has the molecular formula C44H68 and a molecular weight of 597.03 g/mol. Its IUPAC name is 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene.

Molecular Properties

Compound Name12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene
PubChem CID59661335
Molecular FormulaC44H68
Molecular Weight597.03 g/mol
Exact Mass596.53
IUPAC Name12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene
SMILESCC1(C)CCC(C)(C)C2=CC3C(C=C21)C1C=C2C(=CC1C3C1(C)CC(C)(C)C3CC(C(C)(C)C)CC31)C(C)(C)CCC2(C)C
InChIInChI=1S/C44H68/c1-38(2,3)26-19-31-36(20-26)44(14,25-43(31,12)13)37-29-23-34-32(39(4,5)15-17-41(34,8)9)21-27(29)28-22-33-35(24-30(28)37)42(10,11)18-16-40(33,6)7/h21-24,26-31,36-37H,15-20,25H2,1-14H3
InChIKeyOKUYSMUDDWJEDE-UHFFFAOYSA-N
XLogP12.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.03
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene with MolForge

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Related Compounds

12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+)
CID 162284808
12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+);molecular iodine
CID 162284811
12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;2,7-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))
CID 162279301
12-[2-(4-tert-butyl-2-methylcyclopentyl)propan-2-yl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene
CID 140700532
9-(1,3,3-trimethyl-5-phenyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 59897289
12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+))
CID 162298166
12-[(4-tert-butyl-2-ethylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(4-tert-butyl-2-methylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;bis(dichlorozirconium(2+))
CID 162292724
2-methyl-N-[(2,5,5,8,8-pentamethyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[b]naphthalen-3-yl)-diphenylsilyl]propan-2-amine
CID 140878838
carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))
CID 162279296
N-[dimethyl-(6,6,9,9-tetramethyl-8,10a-dihydro-7H-benzo[b]fluoren-11-yl)silyl]-2-phenylpropan-2-amine
CID 102198351
4-tert-butyl-1-fluoro-2-methylcyclopentane
CID 170179064
trans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one
CID 10821509

Frequently Asked Questions

What is the IUPAC name of 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene?
The IUPAC name of 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene (CID 59661335) is 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene.
What is the SMILES notation for 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene?
The canonical SMILES for 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene is CC1(C)CCC(C)(C)C2=CC3C(C=C21)C1C=C2C(=CC1C3C1(C)CC(C)(C)C3CC(C(C)(C)C)CC31)C(C)(C)CCC2(C)C.
What is the InChIKey of 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene?
The InChIKey is OKUYSMUDDWJEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68/c1-38(2,3)26-19-31-36(20-26)44(14,25-43(31,12)13)37-29-23-34-32(39(4,5)15-17-41(34,8)9)21-27(29)28-22-33-35(24-30(28)37)42(10,11)18-16-40(33,6)7/h21-24,26-31,36-37H,15-20,25H2,1-14H3.
What are the key properties of 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene?
12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene has a molecular weight of 597.03 g/mol, XLogP of 12.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene is sourced from PubChem (CID 59661335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).