3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene

C64H72S4 — CID 139034169

IUPAC3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3ccsc3-c3sc4c5c(sc4c32)-c2sccc2C5(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C64H72S4/c1-5-9-13-17-21-45-25-33-49(34-26-45)63(50-35-27-46(28-36-50)22-18-14-10-6-2)53-41-43-65-57(53)59-55(63)61-62(67-59)56-60(68-61)58-54(42-44-66-58)64(56,51-37-29-47(30-38-51)23-19-15-11-7-3)52-39-31-48(32-40-52)24-20-16-12-8-4/h25-44H,5-24H2,1-4H3
InChIKeyLYRITGJIGPNTLW-UHFFFAOYSA-N
MW969.55 g/mol
LogP20.30
Rot. Bonds24

About 3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene

3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene (PubChem CID 139034169) has the molecular formula C64H72S4 and a molecular weight of 969.55 g/mol. Its IUPAC name is 3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene.

Molecular Properties

Compound Name3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
PubChem CID139034169
Molecular FormulaC64H72S4
Molecular Weight969.55 g/mol
Exact Mass968.45
IUPAC Name3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3ccsc3-c3sc4c5c(sc4c32)-c2sccc2C5(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C64H72S4/c1-5-9-13-17-21-45-25-33-49(34-26-45)63(50-35-27-46(28-36-50)22-18-14-10-6-2)53-41-43-65-57(53)59-55(63)61-62(67-59)56-60(68-61)58-54(42-44-66-58)64(56,51-37-29-47(30-38-51)23-19-15-11-7-3)52-39-31-48(32-40-52)24-20-16-12-8-4/h25-44H,5-24H2,1-4H3
InChIKeyLYRITGJIGPNTLW-UHFFFAOYSA-N
XLogP20.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.55
LogP ≤ 520.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene with MolForge

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Related Compounds

3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
CID 153448682
6,16-dibromo-3,3,13,13-tetrakis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
CID 139346844
12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene
CID 146482181
3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
CID 123921449
5,5,23,23-tetrakis(4-hexylphenyl)-9,14,19-trithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaene
CID 122389919
14,14-bis(3,7-dimethyloctyl)-10,10,17,17-tetrakis(4-hexylphenyl)-13-oxa-3,6,21,24-tetrathiaheptacyclo[13.9.0.02,12.04,11.05,9.016,23.018,22]tetracosa-1(15),2(12),4(11),5(9),7,16(23),18(22),19-octaene
CID 153406596
2,14-difluoro-12,12,24,24-tetrakis(4-hexadecylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaene
CID 146403657
7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
CID 167574891
6,16-dibromo-3,3,13,13-tetrakis(3,5-dihexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
CID 165373298
9,9,18,18-tetrakis(4-hexylphenyl)-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 59383242
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 153448609
17,17-bis(4-hexylphenyl)-3-methyl-7,10-dithia-3-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
CID 167705368

Frequently Asked Questions

What is the IUPAC name of 3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene?
The IUPAC name of 3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene (CID 139034169) is 3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene.
What is the SMILES notation for 3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene?
The canonical SMILES for 3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3ccsc3-c3sc4c5c(sc4c32)-c2sccc2C5(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of 3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene?
The InChIKey is LYRITGJIGPNTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H72S4/c1-5-9-13-17-21-45-25-33-49(34-26-45)63(50-35-27-46(28-36-50)22-18-14-10-6-2)53-41-43-65-57(53)59-55(63)61-62(67-59)56-60(68-61)58-54(42-44-66-58)64(56,51-37-29-47(30-38-51)23-19-15-11-7-3)52-39-31-48(32-40-52)24-20-16-12-8-4/h25-44H,5-24H2,1-4H3.
What are the key properties of 3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene?
3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene has a molecular weight of 969.55 g/mol, XLogP of 20.30, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene is sourced from PubChem (CID 139034169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).