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

C40H40S2 — CID 168727261

IUPAC5,14-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
SMILESCCCCc1ccc(CCc2cc3ccc4c(c3s2)-c2ccc3cc(CCc5ccc(CCCC)cc5)sc3c2-4)cc1
InChIInChI=1S/C40H40S2/c1-3-5-7-27-9-13-29(14-10-27)17-21-33-25-31-19-23-35-37(39(31)41-33)36-24-20-32-26-34(42-40(32)38(35)36)22-18-30-15-11-28(12-16-30)8-6-4-2/h9-16,19-20,23-26H,3-8,17-18,21-22H2,1-2H3
InChIKeyBZBVBWORWOTAGB-UHFFFAOYSA-N
MW584.89 g/mol
LogP12.02
Rot. Bonds12

About 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

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 (PubChem CID 168727261) has the molecular formula C40H40S2 and a molecular weight of 584.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,14-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
PubChem CID168727261
Molecular FormulaC40H40S2
Molecular Weight584.89 g/mol
Exact Mass584.26
IUPAC Name5,14-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
SMILESCCCCc1ccc(CCc2cc3ccc4c(c3s2)-c2ccc3cc(CCc5ccc(CCCC)cc5)sc3c2-4)cc1
InChIInChI=1S/C40H40S2/c1-3-5-7-27-9-13-29(14-10-27)17-21-33-25-31-19-23-35-37(39(31)41-33)36-24-20-32-26-34(42-40(32)38(35)36)22-18-30-15-11-28(12-16-30)8-6-4-2/h9-16,19-20,23-26H,3-8,17-18,21-22H2,1-2H3
InChIKeyBZBVBWORWOTAGB-UHFFFAOYSA-N
XLogP12.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

5,14-bis(2-naphthalen-2-ylethyl)-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 168727378
5-decyl-14-methyl-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 163431982
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
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
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
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
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
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
7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene
CID 102525552
2-butyl-6-propylnaphthalene
CID 58232616
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
3,5-bis(4-butylphenyl)-12,14-dimethyl-4,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2,5,7,9,11,14,16(20),17-nonaene
CID 58106576

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc(CCc2cc3ccc4c(c3s2)-c2ccc3cc(CCc5ccc(CCCC)cc5)sc3c2-4)cc1.
What is the InChIKey of 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?
The InChIKey is BZBVBWORWOTAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40S2/c1-3-5-7-27-9-13-29(14-10-27)17-21-33-25-31-19-23-35-37(39(31)41-33)36-24-20-32-26-34(42-40(32)38(35)36)22-18-30-15-11-28(12-16-30)8-6-4-2/h9-16,19-20,23-26H,3-8,17-18,21-22H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 584.89 g/mol, XLogP of 12.02, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168727261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).