6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C32H36Se — CID 140761132

IUPAC6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCCCCCCc1ccc2cc3[se]c4cc5ccc(CCCCCC)cc5cc4c3cc2c1
InChIInChI=1S/C32H36Se/c1-3-5-7-9-11-23-13-15-25-21-31-29(19-27(25)17-23)30-20-28-18-24(12-10-8-6-4-2)14-16-26(28)22-32(30)33-31/h13-22H,3-12H2,1-2H3
InChIKeySHBARUHNAKPXFU-UHFFFAOYSA-N
MW499.60 g/mol
LogP9.60
Rot. Bonds10

About 6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 140761132) has the molecular formula C32H36Se and a molecular weight of 499.60 g/mol. Its IUPAC name is 6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID140761132
Molecular FormulaC32H36Se
Molecular Weight499.60 g/mol
Exact Mass500.20
IUPAC Name6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCCCCCCc1ccc2cc3[se]c4cc5ccc(CCCCCC)cc5cc4c3cc2c1
InChIInChI=1S/C32H36Se/c1-3-5-7-9-11-23-13-15-25-21-31-29(19-27(25)17-23)30-20-28-18-24(12-10-8-6-4-2)14-16-26(28)22-32(30)33-31/h13-22H,3-12H2,1-2H3
InChIKeySHBARUHNAKPXFU-UHFFFAOYSA-N
XLogP9.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

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CID 58411397
2-octylanthracene
CID 23131226
9,23-dihexyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 90399887
ethane;2-hexylnaphthalene
CID 142191207
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CID 87887056
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
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CID 132595717
[4-[4-(6-hexylnaphthalen-2-yl)phenyl]phenyl]methanamine
CID 150718553
6-fluoro-17-hexyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901518
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Frequently Asked Questions

What is the IUPAC name of 6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 140761132) is 6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is CCCCCCc1ccc2cc3[se]c4cc5ccc(CCCCCC)cc5cc4c3cc2c1.
What is the InChIKey of 6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is SHBARUHNAKPXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Se/c1-3-5-7-9-11-23-13-15-25-21-31-29(19-27(25)17-23)30-20-28-18-24(12-10-8-6-4-2)14-16-26(28)22-32(30)33-31/h13-22H,3-12H2,1-2H3.
What are the key properties of 6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 499.60 g/mol, XLogP of 9.60, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 140761132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).