6,12,17-trihexyl-23-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene

C47H52 — CID 20828042

IUPAC6,12,17-trihexyl-23-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene
SMILESCCCCCCc1cc2cc3cc(C)cc4c5cc(CCCCCC)cc6cc7cc(CCCCCC)cc8c(c1)c2c(c34)c(c65)c78
InChIInChI=1S/C47H52/c1-5-8-11-14-17-31-23-36-29-37-24-33(19-16-13-10-7-3)27-41-40-26-32(18-15-12-9-6-2)22-35-28-34-20-30(4)21-38-39(25-31)43(36)47(45(37)41)46(42(34)38)44(35)40/h20-29H,5-19H2,1-4H3
InChIKeyHKYODSAPWHOKPD-UHFFFAOYSA-N
MW616.93 g/mol
LogP14.75
Rot. Bonds15

About 6,12,17-trihexyl-23-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene

6,12,17-trihexyl-23-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene (PubChem CID 20828042) has the molecular formula C47H52 and a molecular weight of 616.93 g/mol. Its IUPAC name is 6,12,17-trihexyl-23-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene.

Molecular Properties

Compound Name6,12,17-trihexyl-23-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene
PubChem CID20828042
Molecular FormulaC47H52
Molecular Weight616.93 g/mol
Exact Mass616.41
IUPAC Name6,12,17-trihexyl-23-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene
SMILESCCCCCCc1cc2cc3cc(C)cc4c5cc(CCCCCC)cc6cc7cc(CCCCCC)cc8c(c1)c2c(c34)c(c65)c78
InChIInChI=1S/C47H52/c1-5-8-11-14-17-31-23-36-29-37-24-33(19-16-13-10-7-3)27-41-40-26-32(18-15-12-9-6-2)22-35-28-34-20-30(4)21-38-39(25-31)43(36)47(45(37)41)46(42(34)38)44(35)40/h20-29H,5-19H2,1-4H3
InChIKeyHKYODSAPWHOKPD-UHFFFAOYSA-N
XLogP14.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.93
LogP ≤ 514.75
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 6,12,17-trihexyl-23-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene with MolForge

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Related Compounds

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1-[5-(3,5-dimethylphenyl)pentyl]-3,5-dimethylbenzene
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2,7-dipentylpyrene
CID 174968466
2,5,8-tributyl-11-iodoperylene
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20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine
CID 101089183
6,20,34-triphenyl-11,25,39-tri(tetradecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene
CID 132609479
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
1-ethyl-3-methyl-5-pentylbenzene
CID 142401293
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene
CID 132552763
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Frequently Asked Questions

What is the IUPAC name of 6,12,17-trihexyl-23-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene?
The IUPAC name of 6,12,17-trihexyl-23-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene (CID 20828042) is 6,12,17-trihexyl-23-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene.
What is the SMILES notation for 6,12,17-trihexyl-23-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene?
The canonical SMILES for 6,12,17-trihexyl-23-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene is CCCCCCc1cc2cc3cc(C)cc4c5cc(CCCCCC)cc6cc7cc(CCCCCC)cc8c(c1)c2c(c34)c(c65)c78.
What is the InChIKey of 6,12,17-trihexyl-23-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene?
The InChIKey is HKYODSAPWHOKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52/c1-5-8-11-14-17-31-23-36-29-37-24-33(19-16-13-10-7-3)27-41-40-26-32(18-15-12-9-6-2)22-35-28-34-20-30(4)21-38-39(25-31)43(36)47(45(37)41)46(42(34)38)44(35)40/h20-29H,5-19H2,1-4H3.
What are the key properties of 6,12,17-trihexyl-23-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene?
6,12,17-trihexyl-23-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene has a molecular weight of 616.93 g/mol, XLogP of 14.75, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12,17-trihexyl-23-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene is sourced from PubChem (CID 20828042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).