6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene

C44H44 — CID 168727375

IUPAC6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene
SMILESCCCCc1ccc(CCc2ccc3cc4c(cc3c2)-c2cc3ccc(CCc5ccc(CCCC)cc5)cc3cc2-4)cc1
InChIInChI=1S/C44H44/c1-3-5-7-31-9-13-33(14-10-31)17-19-35-21-23-37-27-41-43(29-39(37)25-35)42-28-38-24-22-36(26-40(38)30-44(41)42)20-18-34-15-11-32(12-16-34)8-6-4-2/h9-16,21-30H,3-8,17-20H2,1-2H3
InChIKeyIOMMZNJACFZNKK-UHFFFAOYSA-N
MW572.84 g/mol
LogP11.90
Rot. Bonds12

About 6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene

6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 168727375) has the molecular formula C44H44 and a molecular weight of 572.84 g/mol. Its IUPAC name is 6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

Compound Name6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene
PubChem CID168727375
Molecular FormulaC44H44
Molecular Weight572.84 g/mol
Exact Mass572.34
IUPAC Name6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene
SMILESCCCCc1ccc(CCc2ccc3cc4c(cc3c2)-c2cc3ccc(CCc5ccc(CCCC)cc5)cc3cc2-4)cc1
InChIInChI=1S/C44H44/c1-3-5-7-31-9-13-33(14-10-31)17-19-35-21-23-37-27-41-43(29-39(37)25-35)42-28-38-24-22-36(26-40(38)30-44(41)42)20-18-34-15-11-32(12-16-34)8-6-4-2/h9-16,21-30H,3-8,17-20H2,1-2H3
InChIKeyIOMMZNJACFZNKK-UHFFFAOYSA-N
XLogP11.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.84
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene with MolForge

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Related Compounds

2-butyl-6-propylnaphthalene
CID 58232616
2-butyltetracene
CID 177478805
2-butylpentacene
CID 172754039
2-butyl-6-propylnaphthalene;propane
CID 123540121
7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
CID 168727279
2-octylanthracene
CID 23131226
2-butyl-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 19912364
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
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
ethane;2-hexylnaphthalene
CID 142191207
7-octylanthracen-2-amine
CID 87887056
trimethyl-(6-pentylnaphthalen-2-yl)silane
CID 132535559

Frequently Asked Questions

What is the IUPAC name of 6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene?
The IUPAC name of 6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene (CID 168727375) is 6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene.
What is the SMILES notation for 6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene?
The canonical SMILES for 6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene is CCCCc1ccc(CCc2ccc3cc4c(cc3c2)-c2cc3ccc(CCc5ccc(CCCC)cc5)cc3cc2-4)cc1.
What is the InChIKey of 6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene?
The InChIKey is IOMMZNJACFZNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44/c1-3-5-7-31-9-13-33(14-10-31)17-19-35-21-23-37-27-41-43(29-39(37)25-35)42-28-38-24-22-36(26-40(38)30-44(41)42)20-18-34-15-11-32(12-16-34)8-6-4-2/h9-16,21-30H,3-8,17-20H2,1-2H3.
What are the key properties of 6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene?
6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 572.84 g/mol, XLogP of 11.90, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 168727375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).