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

C70H76S3 — CID 122389919

IUPAC5,5,23,23-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
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sccc32)sc2cc3c(cc24)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2ccsc2-3)cc1
InChIInChI=1S/C70H76S3/c1-5-9-13-17-21-49-25-33-53(34-26-49)69(54-35-27-50(28-36-54)22-18-14-10-6-2)61-41-43-71-67(61)59-47-65-57(45-63(59)69)58-46-64-60(48-66(58)73-65)68-62(42-44-72-68)70(64,55-37-29-51(30-38-55)23-19-15-11-7-3)56-39-31-52(32-40-56)24-20-16-12-8-4/h25-48H,5-24H2,1-4H3
InChIKeyZKRKUKZGLOIOLC-UHFFFAOYSA-N
MW1013.58 g/mol
LogP21.39
Rot. Bonds24

About 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

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 (PubChem CID 122389919) has the molecular formula C70H76S3 and a molecular weight of 1013.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,5,23,23-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
PubChem CID122389919
Molecular FormulaC70H76S3
Molecular Weight1013.58 g/mol
Exact Mass1012.51
IUPAC Name5,5,23,23-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
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sccc32)sc2cc3c(cc24)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2ccsc2-3)cc1
InChIInChI=1S/C70H76S3/c1-5-9-13-17-21-49-25-33-53(34-26-49)69(54-35-27-50(28-36-54)22-18-14-10-6-2)61-41-43-71-67(61)59-47-65-57(45-63(59)69)58-46-64-60(48-66(58)73-65)68-62(42-44-72-68)70(64,55-37-29-51(30-38-55)23-19-15-11-7-3)56-39-31-52(32-40-56)24-20-16-12-8-4/h25-48H,5-24H2,1-4H3
InChIKeyZKRKUKZGLOIOLC-UHFFFAOYSA-N
XLogP21.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.58
LogP ≤ 521.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
CID 59383245
4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-[7-[9,9,18,18-tetrakis(4-hexylphenyl)-15-thiophen-2-yl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-7-thiophen-2-yl-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 89297054
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
7-methyl-4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-2,1,3-benzothiadiazole
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CID 58556141
CID 58556141
1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene
CID 159632047
5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene
CID 102346967
9,9,18,18-tetraoctyl-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 58435013

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sccc32)sc2cc3c(cc24)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2ccsc2-3)cc1.
What is the InChIKey of 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?
The InChIKey is ZKRKUKZGLOIOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H76S3/c1-5-9-13-17-21-49-25-33-53(34-26-49)69(54-35-27-50(28-36-54)22-18-14-10-6-2)61-41-43-71-67(61)59-47-65-57(45-63(59)69)58-46-64-60(48-66(58)73-65)68-62(42-44-72-68)70(64,55-37-29-51(30-38-55)23-19-15-11-7-3)56-39-31-52(32-40-56)24-20-16-12-8-4/h25-48H,5-24H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1013.58 g/mol, XLogP of 21.39, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122389919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).