6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene

C30H26S2 — CID 168727248

IUPAC6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene
SMILESCCCCc1ccc(CCc2cc3c(ccc4cc5c(ccc6sccc65)cc43)s2)cc1
InChIInChI=1S/C30H26S2/c1-2-3-4-20-5-7-21(8-6-20)9-12-24-19-28-27-18-22-10-13-29-25(15-16-31-29)26(22)17-23(27)11-14-30(28)32-24/h5-8,10-11,13-19H,2-4,9,12H2,1H3
InChIKeyHUUPFYWWWDWBAL-UHFFFAOYSA-N
MW450.67 g/mol
LogP9.55
Rot. Bonds6

About 6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene

6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene (PubChem CID 168727248) has the molecular formula C30H26S2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene.

Molecular Properties

Compound Name6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene
PubChem CID168727248
Molecular FormulaC30H26S2
Molecular Weight450.67 g/mol
Exact Mass450.15
IUPAC Name6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene
SMILESCCCCc1ccc(CCc2cc3c(ccc4cc5c(ccc6sccc65)cc43)s2)cc1
InChIInChI=1S/C30H26S2/c1-2-3-4-20-5-7-21(8-6-20)9-12-24-19-28-27-18-22-10-13-29-25(15-16-31-29)26(22)17-23(27)11-14-30(28)32-24/h5-8,10-11,13-19H,2-4,9,12H2,1H3
InChIKeyHUUPFYWWWDWBAL-UHFFFAOYSA-N
XLogP9.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene with MolForge

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Related Compounds

5-[2-(4-heptylphenyl)ethyl]-6,15-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),4,8,12(16),13,17-octaene
CID 168727396
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
7-nonyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58410769
6-[2-(4-pentylphenyl)ethyl]-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,9,12,14(18),16,19-nonaene
CID 168727315
17-[2-(4-decylphenyl)ethynyl]-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 89116997
6,17-bis[2-(4-butylphenyl)ethyl]-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
CID 168727277
9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 58426688
7-ethyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411414
6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
CID 58411525
6,15-bis[2-(4-butylphenyl)ethyl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 168727289
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
5,14-bis[2-(4-butylphenyl)ethyl]-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene
CID 168727261

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene?
The IUPAC name of 6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene (CID 168727248) is 6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene.
What is the SMILES notation for 6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene?
The canonical SMILES for 6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene is CCCCc1ccc(CCc2cc3c(ccc4cc5c(ccc6sccc65)cc43)s2)cc1.
What is the InChIKey of 6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene?
The InChIKey is HUUPFYWWWDWBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26S2/c1-2-3-4-20-5-7-21(8-6-20)9-12-24-19-28-27-18-22-10-13-29-25(15-16-31-29)26(22)17-23(27)11-14-30(28)32-24/h5-8,10-11,13-19H,2-4,9,12H2,1H3.
What are the key properties of 6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene?
6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene has a molecular weight of 450.67 g/mol, XLogP of 9.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-butylphenyl)ethyl]-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),5,9,11,14(18),15,19-nonaene is sourced from PubChem (CID 168727248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).