N-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline

C93H120N2O3S2 — CID 130387311

IUPACN-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline
SMILESCCCCCCCCOc1ccc(N(c2ccc(-c3cc(-c4ccc(N(c5ccc(C)cc5C)c5ccc(C)cc5OCCCCCCCC)cc4)cc(-c4cc5c(s4)-c4sc(C)cc4C5(CCCCCC)CCCCCC)c3)cc2)c2ccc(C)cc2C)c(OCCCCCCCC)c1
InChIInChI=1S/C93H120N2O3S2/c1-12-17-22-27-30-35-56-96-81-49-53-87(89(66-81)98-58-37-32-29-24-19-14-3)95(85-51-39-69(7)60-72(85)10)80-47-43-75(44-48-80)77-63-76(64-78(65-77)90-67-83-92(100-90)91-82(62-73(11)99-91)93(83,54-33-25-20-15-4)55-34-26-21-16-5)74-41-45-79(46-42-74)94(84-50-38-68(6)59-71(84)9)86-52-40-70(8)61-88(86)97-57-36-31-28-23-18-13-2/h38-53,59-67H,12-37,54-58H2,1-11H3
InChIKeyOZSQSTXETJNXST-UHFFFAOYSA-N
MW1378.13 g/mol
LogP30.03
Rot. Bonds43

About N-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline

N-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline (PubChem CID 130387311) has the molecular formula C93H120N2O3S2 and a molecular weight of 1378.13 g/mol. Its IUPAC name is N-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline.

Molecular Properties

Compound NameN-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline
PubChem CID130387311
Molecular FormulaC93H120N2O3S2
Molecular Weight1378.13 g/mol
Exact Mass1376.87
IUPAC NameN-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline
SMILESCCCCCCCCOc1ccc(N(c2ccc(-c3cc(-c4ccc(N(c5ccc(C)cc5C)c5ccc(C)cc5OCCCCCCCC)cc4)cc(-c4cc5c(s4)-c4sc(C)cc4C5(CCCCCC)CCCCCC)c3)cc2)c2ccc(C)cc2C)c(OCCCCCCCC)c1
InChIInChI=1S/C93H120N2O3S2/c1-12-17-22-27-30-35-56-96-81-49-53-87(89(66-81)98-58-37-32-29-24-19-14-3)95(85-51-39-69(7)60-72(85)10)80-47-43-75(44-48-80)77-63-76(64-78(65-77)90-67-83-92(100-90)91-82(62-73(11)99-91)93(83,54-33-25-20-15-4)55-34-26-21-16-5)74-41-45-79(46-42-74)94(84-50-38-68(6)59-71(84)9)86-52-40-70(8)61-88(86)97-57-36-31-28-23-18-13-2/h38-53,59-67H,12-37,54-58H2,1-11H3
InChIKeyOZSQSTXETJNXST-UHFFFAOYSA-N
XLogP30.03
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001378.13
LogP ≤ 530.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline with MolForge

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Related Compounds

2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
CID 71079155
2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
CID 158441043
2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene
CID 123681817
2-(4-octoxyphenyl)-5-[7-[5-[5-[7-[5-[5-[7-[5-(4-octoxyphenyl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophene
CID 102048532
N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline
CID 59431360
5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 59582557
3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene
CID 90148210
N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine
CID 58793307
(Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177471061
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
N-(2,4-dimethylphenyl)-N-(4-hexylphenyl)-2,4-dimethylaniline
CID 101458164

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline?
The IUPAC name of N-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline (CID 130387311) is N-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline.
What is the SMILES notation for N-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline?
The canonical SMILES for N-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline is CCCCCCCCOc1ccc(N(c2ccc(-c3cc(-c4ccc(N(c5ccc(C)cc5C)c5ccc(C)cc5OCCCCCCCC)cc4)cc(-c4cc5c(s4)-c4sc(C)cc4C5(CCCCCC)CCCCCC)c3)cc2)c2ccc(C)cc2C)c(OCCCCCCCC)c1.
What is the InChIKey of N-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline?
The InChIKey is OZSQSTXETJNXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H120N2O3S2/c1-12-17-22-27-30-35-56-96-81-49-53-87(89(66-81)98-58-37-32-29-24-19-14-3)95(85-51-39-69(7)60-72(85)10)80-47-43-75(44-48-80)77-63-76(64-78(65-77)90-67-83-92(100-90)91-82(62-73(11)99-91)93(83,54-33-25-20-15-4)55-34-26-21-16-5)74-41-45-79(46-42-74)94(84-50-38-68(6)59-71(84)9)86-52-40-70(8)61-88(86)97-57-36-31-28-23-18-13-2/h38-53,59-67H,12-37,54-58H2,1-11H3.
What are the key properties of N-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline?
N-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline has a molecular weight of 1378.13 g/mol, XLogP of 30.03, 43 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline is sourced from PubChem (CID 130387311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).