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

C38H38S4 — CID 168727289

IUPAC6,15-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
SMILESCCCCc1ccc(CCc2cc3sc4cc5c(cc4c3s2)sc2cc(CCc3ccc(CCCC)cc3)sc25)cc1
InChIInChI=1S/C38H38S4/c1-3-5-7-25-9-13-27(14-10-25)17-19-29-21-35-37(39-29)31-23-34-32(24-33(31)41-35)38-36(42-34)22-30(40-38)20-18-28-15-11-26(12-16-28)8-6-4-2/h9-16,21-24H,3-8,17-20H2,1-2H3
InChIKeyQJVJOODMVCEMNN-UHFFFAOYSA-N
MW622.99 g/mol
LogP12.80
Rot. Bonds12

About 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

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 (PubChem CID 168727289) has the molecular formula C38H38S4 and a molecular weight of 622.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,15-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
PubChem CID168727289
Molecular FormulaC38H38S4
Molecular Weight622.99 g/mol
Exact Mass622.19
IUPAC Name6,15-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
SMILESCCCCc1ccc(CCc2cc3sc4cc5c(cc4c3s2)sc2cc(CCc3ccc(CCCC)cc3)sc25)cc1
InChIInChI=1S/C38H38S4/c1-3-5-7-25-9-13-27(14-10-25)17-19-29-21-35-37(39-29)31-23-34-32(24-33(31)41-35)38-36(42-34)22-30(40-38)20-18-28-15-11-26(12-16-28)8-6-4-2/h9-16,21-24H,3-8,17-20H2,1-2H3
InChIKeyQJVJOODMVCEMNN-UHFFFAOYSA-N
XLogP12.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.99
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 132606259
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
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
8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 140541510
6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
CID 130310856
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
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
4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 130376551
6,15-dipentyl-3,5,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),6,10,13(17),15-heptaene
CID 130310847
9,23-dihexyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 90399887
3-butylthioxanthen-9-one
CID 122699511

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc(CCc2cc3sc4cc5c(cc4c3s2)sc2cc(CCc3ccc(CCCC)cc3)sc25)cc1.
What is the InChIKey of 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?
The InChIKey is QJVJOODMVCEMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38S4/c1-3-5-7-25-9-13-27(14-10-25)17-19-29-21-35-37(39-29)31-23-34-32(24-33(31)41-35)38-36(42-34)22-30(40-38)20-18-28-15-11-26(12-16-28)8-6-4-2/h9-16,21-24H,3-8,17-20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 622.99 g/mol, XLogP of 12.80, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168727289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).