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

C31H28S2 — CID 168727315

IUPAC6-[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
SMILESCCCCCc1ccc(CCc2cc3ccc4cc5c(ccc6ccsc65)cc4c3s2)cc1
InChIInChI=1S/C31H28S2/c1-2-3-4-5-21-6-8-22(9-7-21)10-15-27-18-26-14-13-25-19-28-24(20-29(25)31(26)33-27)12-11-23-16-17-32-30(23)28/h6-9,11-14,16-20H,2-5,10,15H2,1H3
InChIKeyQWRFOVBYDJJSBY-UHFFFAOYSA-N
MW464.70 g/mol
LogP9.94
Rot. Bonds7

About 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

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 (PubChem CID 168727315) has the molecular formula C31H28S2 and a molecular weight of 464.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID168727315
Molecular FormulaC31H28S2
Molecular Weight464.70 g/mol
Exact Mass464.16
IUPAC Name6-[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
SMILESCCCCCc1ccc(CCc2cc3ccc4cc5c(ccc6ccsc65)cc4c3s2)cc1
InChIInChI=1S/C31H28S2/c1-2-3-4-5-21-6-8-22(9-7-21)10-15-27-18-26-14-13-25-19-28-24(20-29(25)31(26)33-27)12-11-23-16-17-32-30(23)28/h6-9,11-14,16-20H,2-5,10,15H2,1H3
InChIKeyQWRFOVBYDJJSBY-UHFFFAOYSA-N
XLogP9.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.70
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-[2-(4-fluorophenyl)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 168727298
6-[2-[4-(trifluoromethyl)phenyl]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 168727332
6-[2-(3,5-difluorophenyl)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 168727242
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
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
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
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
9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene
CID 177492412
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
7,17-dioctyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
CID 132570503
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCc1ccc(CCc2cc3ccc4cc5c(ccc6ccsc65)cc4c3s2)cc1.
What is the InChIKey of 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?
The InChIKey is QWRFOVBYDJJSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28S2/c1-2-3-4-5-21-6-8-22(9-7-21)10-15-27-18-26-14-13-25-19-28-24(20-29(25)31(26)33-27)12-11-23-16-17-32-30(23)28/h6-9,11-14,16-20H,2-5,10,15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 464.70 g/mol, XLogP of 9.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168727315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).