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

C66H78S2 — CID 59383242

IUPAC9,9,18,18-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
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(C)sc2-4)cc1
InChIInChI=1S/C66H78S2/c1-7-11-15-19-23-49-27-35-53(36-28-49)65(54-37-29-50(30-38-54)24-20-16-12-8-2)59-45-58-60(46-57(59)63-61(65)43-47(5)67-63)66(62-44-48(6)68-64(58)62,55-39-31-51(32-40-55)25-21-17-13-9-3)56-41-33-52(34-42-56)26-22-18-14-10-4/h27-46H,7-26H2,1-6H3
InChIKeyKOMLUDTYJJQSBQ-UHFFFAOYSA-N
MW935.48 g/mol
LogP19.64
Rot. Bonds24

About 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

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 (PubChem CID 59383242) has the molecular formula C66H78S2 and a molecular weight of 935.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,9,18,18-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
PubChem CID59383242
Molecular FormulaC66H78S2
Molecular Weight935.48 g/mol
Exact Mass934.55
IUPAC Name9,9,18,18-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
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(C)sc2-4)cc1
InChIInChI=1S/C66H78S2/c1-7-11-15-19-23-49-27-35-53(36-28-49)65(54-37-29-50(30-38-54)24-20-16-12-8-2)59-45-58-60(46-57(59)63-61(65)43-47(5)67-63)66(62-44-48(6)68-64(58)62,55-39-31-51(32-40-55)25-21-17-13-9-3)56-41-33-52(34-42-56)26-22-18-14-10-4/h27-46H,7-26H2,1-6H3
InChIKeyKOMLUDTYJJQSBQ-UHFFFAOYSA-N
XLogP19.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.48
LogP ≤ 519.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
CID 118457211
bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;7-(5-methylthiophen-2-yl)-4-[5-[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]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 91330749
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
6,15-dimethyl-9,9,18,18-tetraphenyl-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 145023009
bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;6-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
CID 90762513
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
1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene
CID 159632047
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
9,9-bis[4-(4-butylphenyl)phenyl]-2,3,6,7-tetramethylfluorene
CID 123568014
CID 58556141
CID 58556141
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
5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene
CID 102346967

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(C)sc2-4)cc1.
What is the InChIKey of 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?
The InChIKey is KOMLUDTYJJQSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78S2/c1-7-11-15-19-23-49-27-35-53(36-28-49)65(54-37-29-50(30-38-54)24-20-16-12-8-2)59-45-58-60(46-57(59)63-61(65)43-47(5)67-63)66(62-44-48(6)68-64(58)62,55-39-31-51(32-40-55)25-21-17-13-9-3)56-41-33-52(34-42-56)26-22-18-14-10-4/h27-46H,7-26H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 935.48 g/mol, XLogP of 19.64, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59383242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).