2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane

C75H78O4S3 — CID 134412095

IUPAC2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane
SMILESCCCCCCc1ccc(C2(c3ccc(C)cc3)c3cc(-c4ccc(C5OCCO5)s4)ccc3-c3sc4c(c32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(-c3ccc(C5OCCO5)s3)ccc2-4)cc1
InChIInChI=1S/C75H78O4S3/c1-5-8-11-14-17-51-22-32-57(33-23-51)74(56-30-20-50(4)21-31-56)62-48-54(64-40-42-66(80-64)72-76-44-45-77-72)28-38-60(62)70-68(74)69-71(82-70)61-39-29-55(65-41-43-67(81-65)73-78-46-47-79-73)49-63(61)75(69,58-34-24-52(25-35-58)18-15-12-9-6-2)59-36-26-53(27-37-59)19-16-13-10-7-3/h20-43,48-49,72-73H,5-19,44-47H2,1-4H3
InChIKeyZTUZHWNMRAOHGA-UHFFFAOYSA-N
MW1139.65 g/mol
LogP20.70
Rot. Bonds23

About 2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane

2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane (PubChem CID 134412095) has the molecular formula C75H78O4S3 and a molecular weight of 1139.65 g/mol. Its IUPAC name is 2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane
PubChem CID134412095
Molecular FormulaC75H78O4S3
Molecular Weight1139.65 g/mol
Exact Mass1138.51
IUPAC Name2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane
SMILESCCCCCCc1ccc(C2(c3ccc(C)cc3)c3cc(-c4ccc(C5OCCO5)s4)ccc3-c3sc4c(c32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(-c3ccc(C5OCCO5)s3)ccc2-4)cc1
InChIInChI=1S/C75H78O4S3/c1-5-8-11-14-17-51-22-32-57(33-23-51)74(56-30-20-50(4)21-31-56)62-48-54(64-40-42-66(80-64)72-76-44-45-77-72)28-38-60(62)70-68(74)69-71(82-70)61-39-29-55(65-41-43-67(81-65)73-78-46-47-79-73)49-63(61)75(69,58-34-24-52(25-35-58)18-15-12-9-6-2)59-36-26-53(27-37-59)19-16-13-10-7-3/h20-43,48-49,72-73H,5-19,44-47H2,1-4H3
InChIKeyZTUZHWNMRAOHGA-UHFFFAOYSA-N
XLogP20.70
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.65
LogP ≤ 520.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane with MolForge

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Related Compounds

2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophen-2-yl]-1,3-dioxolane
CID 146366666
5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]-2-(4-hexylphenyl)-1H-indole
CID 102478409
2-[(2Z)-2-[[5-[12-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8-(4-hexylphenyl)-8-(4-methylphenyl)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-5-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 134593702
3-(4-tert-butylphenyl)-10-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-7-[7,9,9-tris(4-hexylphenyl)fluoren-2-yl]phenoxazine
CID 58556195
11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene
CID 140661819
4-(4-tert-butylphenyl)-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-N-[4-[7,9,9-tris(4-hexylphenyl)fluoren-2-yl]phenyl]aniline
CID 58556150
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-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
2,4-bis(4-tert-butylphenyl)-6-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-1,3,5-triazine
CID 58412099
2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 140591814
1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene
CID 159632047
4-tert-butyl-N-[4-[4-[N-(4-tert-butyl-2,6-dimethylphenyl)-4-[7-methyl-9,9-bis(4-octylphenyl)fluoren-2-yl]anilino]phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline
CID 88862267

Frequently Asked Questions

What is the IUPAC name of 2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane?
The IUPAC name of 2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane (CID 134412095) is 2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane.
What is the SMILES notation for 2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane?
The canonical SMILES for 2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane is CCCCCCc1ccc(C2(c3ccc(C)cc3)c3cc(-c4ccc(C5OCCO5)s4)ccc3-c3sc4c(c32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(-c3ccc(C5OCCO5)s3)ccc2-4)cc1.
What is the InChIKey of 2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane?
The InChIKey is ZTUZHWNMRAOHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H78O4S3/c1-5-8-11-14-17-51-22-32-57(33-23-51)74(56-30-20-50(4)21-31-56)62-48-54(64-40-42-66(80-64)72-76-44-45-77-72)28-38-60(62)70-68(74)69-71(82-70)61-39-29-55(65-41-43-67(81-65)73-78-46-47-79-73)49-63(61)75(69,58-34-24-52(25-35-58)18-15-12-9-6-2)59-36-26-53(27-37-59)19-16-13-10-7-3/h20-43,48-49,72-73H,5-19,44-47H2,1-4H3.
What are the key properties of 2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane?
2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane has a molecular weight of 1139.65 g/mol, XLogP of 20.70, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane is sourced from PubChem (CID 134412095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).