18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene

C31H32 — CID 123838982

IUPAC18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
SMILESCCCCCCCCCc1ccc2c(ccc3c4cc5ccccc5cc4ccc23)c1
InChIInChI=1S/C31H32/c1-2-3-4-5-6-7-8-11-23-14-17-28-26(20-23)15-19-30-29(28)18-16-27-21-24-12-9-10-13-25(24)22-31(27)30/h9-10,12-22H,2-8,11H2,1H3
InChIKeyFILLUZHKOMUPTO-UHFFFAOYSA-N
MW404.60 g/mol
LogP9.59
Rot. Bonds8

About 18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene

18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene (PubChem CID 123838982) has the molecular formula C31H32 and a molecular weight of 404.60 g/mol. Its IUPAC name is 18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene.

Molecular Properties

Compound Name18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
PubChem CID123838982
Molecular FormulaC31H32
Molecular Weight404.60 g/mol
Exact Mass404.25
IUPAC Name18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
SMILESCCCCCCCCCc1ccc2c(ccc3c4cc5ccccc5cc4ccc23)c1
InChIInChI=1S/C31H32/c1-2-3-4-5-6-7-8-11-23-14-17-28-26(20-23)15-19-30-29(28)18-16-27-21-24-12-9-10-13-25(24)22-31(27)30/h9-10,12-22H,2-8,11H2,1H3
InChIKeyFILLUZHKOMUPTO-UHFFFAOYSA-N
XLogP9.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397
2-octylanthracene
CID 23131226
ethane;2-hexylnaphthalene
CID 142191207
6,13-dibromo-2-tetracosylpentacene
CID 162372248
2-butylpentacene
CID 172754039
2-butyltetracene
CID 177478805
9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
CID 158576615
17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 90260121
17-nonyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 90260100
3-butylpicene;3-decylpicene;3,10-di(tetradecyl)picene;3-dodecylpicene;3-ethylpicene;3-heptylpicene;3-hexylpicene;3-methylpicene;3-nonylpicene;3-octylpicene;3-pentylpicene;3-propylpicene;3-tetradecylpicene;3-tridecylpicene;3-undecylpicene
CID 158031871
17-pentyl-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15(20),16,18-decaene
CID 89117118
19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
CID 58411035

Frequently Asked Questions

What is the IUPAC name of 18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?
The IUPAC name of 18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene (CID 123838982) is 18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene.
What is the SMILES notation for 18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?
The canonical SMILES for 18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene is CCCCCCCCCc1ccc2c(ccc3c4cc5ccccc5cc4ccc23)c1.
What is the InChIKey of 18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?
The InChIKey is FILLUZHKOMUPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32/c1-2-3-4-5-6-7-8-11-23-14-17-28-26(20-23)15-19-30-29(28)18-16-27-21-24-12-9-10-13-25(24)22-31(27)30/h9-10,12-22H,2-8,11H2,1H3.
What are the key properties of 18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene has a molecular weight of 404.60 g/mol, XLogP of 9.59, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene is sourced from PubChem (CID 123838982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).