6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene

C30H34 — CID 162784810

IUPAC6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
SMILESCCCCCCc1ccc2c(c1)c1cc3c4ccc(CCCCCC)cc4c3cc21
InChIInChI=1S/C30H34/c1-3-5-7-9-11-21-13-15-23-25(17-21)29-19-28-24-16-14-22(12-10-8-6-4-2)18-26(24)30(28)20-27(23)29/h13-20H,3-12H2,1-2H3
InChIKeyKWZKVGBRXIDXBG-UHFFFAOYSA-N
MW394.60 g/mol
LogP9.42
Rot. Bonds10

About 6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene

6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene (PubChem CID 162784810) has the molecular formula C30H34 and a molecular weight of 394.60 g/mol. Its IUPAC name is 6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene.

Molecular Properties

Compound Name6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
PubChem CID162784810
Molecular FormulaC30H34
Molecular Weight394.60 g/mol
Exact Mass394.27
IUPAC Name6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
SMILESCCCCCCc1ccc2c(c1)c1cc3c4ccc(CCCCCC)cc4c3cc21
InChIInChI=1S/C30H34/c1-3-5-7-9-11-21-13-15-23-25(17-21)29-19-28-24-16-14-22(12-10-8-6-4-2)18-26(24)30(28)20-27(23)29/h13-20H,3-12H2,1-2H3
InChIKeyKWZKVGBRXIDXBG-UHFFFAOYSA-N
XLogP9.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene with MolForge

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Related Compounds

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CID 177490465
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CID 132822294
4,11,15,22-tetrakis-decylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene
CID 102435589
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CID 122469068
4,11,15,22-tetrapentylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene
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CID 58411397
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Frequently Asked Questions

What is the IUPAC name of 6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene?
The IUPAC name of 6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene (CID 162784810) is 6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene.
What is the SMILES notation for 6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene?
The canonical SMILES for 6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene is CCCCCCc1ccc2c(c1)c1cc3c4ccc(CCCCCC)cc4c3cc21.
What is the InChIKey of 6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene?
The InChIKey is KWZKVGBRXIDXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34/c1-3-5-7-9-11-21-13-15-23-25(17-21)29-19-28-24-16-14-22(12-10-8-6-4-2)18-26(24)30(28)20-27(23)29/h13-20H,3-12H2,1-2H3.
What are the key properties of 6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene?
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene has a molecular weight of 394.60 g/mol, XLogP of 9.42, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene is sourced from PubChem (CID 162784810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).