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

C36H36 — CID 58411397

IUPAC7,20-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
SMILESCCCCCc1ccc2cc3c(ccc4c5cc6ccc(CCCCC)cc6cc5ccc34)cc2c1
InChIInChI=1S/C36H36/c1-3-5-7-9-25-11-13-27-23-35-29(21-31(27)19-25)15-17-34-33(35)18-16-30-22-32-20-26(10-8-6-4-2)12-14-28(32)24-36(30)34/h11-24H,3-10H2,1-2H3
InChIKeyIWIJIBHNJNHHJY-UHFFFAOYSA-N
MW468.68 g/mol
LogP10.92
Rot. Bonds8

About 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

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 (PubChem CID 58411397) has the molecular formula C36H36 and a molecular weight of 468.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,20-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
PubChem CID58411397
Molecular FormulaC36H36
Molecular Weight468.68 g/mol
Exact Mass468.28
IUPAC Name7,20-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
SMILESCCCCCc1ccc2cc3c(ccc4c5cc6ccc(CCCCC)cc6cc5ccc34)cc2c1
InChIInChI=1S/C36H36/c1-3-5-7-9-25-11-13-27-23-35-29(21-31(27)19-25)15-17-34-33(35)18-16-30-22-32-20-26(10-8-6-4-2)12-14-28(32)24-36(30)34/h11-24H,3-10H2,1-2H3
InChIKeyIWIJIBHNJNHHJY-UHFFFAOYSA-N
XLogP10.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 510.92
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'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
2-octylanthracene
CID 23131226
17-butyl-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 89117036
17-butyl-6-thiapentacyclo[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 89116958
octakis(17-methylpentacyclo[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);17-pentylpentacyclo[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 158999863
18-butylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),7,11,14,16,18,20-decaene
CID 160893288
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
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
2-butylpentacene
CID 172754039

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCc1ccc2cc3c(ccc4c5cc6ccc(CCCCC)cc6cc5ccc34)cc2c1.
What is the InChIKey of 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?
The InChIKey is IWIJIBHNJNHHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36/c1-3-5-7-9-25-11-13-27-23-35-29(21-31(27)19-25)15-17-34-33(35)18-16-30-22-32-20-26(10-8-6-4-2)12-14-28(32)24-36(30)34/h11-24H,3-10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 468.68 g/mol, XLogP of 10.92, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58411397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).