4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline

C111H122N2S3 — CID 139250441

IUPAC4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline
SMILESCCCCCCC1(CCCCCC)c2cc(-c3cccs3)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)s4)ccc2-3)C(CCCCCC)(CCCCCC)c2cc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)ccc2-1
InChIInChI=1S/C111H122N2S3/c1-7-13-19-37-71-109(72-38-20-14-8-2)95-78-83(98-52-43-77-114-98)57-64-92(95)103-106(109)104-93-65-58-84(101-69-67-99(115-101)81-53-60-90(61-54-81)112(86-44-29-25-30-45-86)87-46-31-26-32-47-87)79-96(93)111(75-41-23-17-11-5,76-42-24-18-12-6)108(104)105-94-66-59-85(80-97(94)110(107(103)105,73-39-21-15-9-3)74-40-22-16-10-4)102-70-68-100(116-102)82-55-62-91(63-56-82)113(88-48-33-27-34-49-88)89-50-35-28-36-51-89/h25-36,43-70,77-80H,7-24,37-42,71-76H2,1-6H3
InChIKeyAIJOHPLFFUPBLX-UHFFFAOYSA-N
MW1580.41 g/mol
LogP35.77
Rot. Bonds41

About 4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline

4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline (PubChem CID 139250441) has the molecular formula C111H122N2S3 and a molecular weight of 1580.41 g/mol. Its IUPAC name is 4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline
PubChem CID139250441
Molecular FormulaC111H122N2S3
Molecular Weight1580.41 g/mol
Exact Mass1578.88
IUPAC Name4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline
SMILESCCCCCCC1(CCCCCC)c2cc(-c3cccs3)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)s4)ccc2-3)C(CCCCCC)(CCCCCC)c2cc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)ccc2-1
InChIInChI=1S/C111H122N2S3/c1-7-13-19-37-71-109(72-38-20-14-8-2)95-78-83(98-52-43-77-114-98)57-64-92(95)103-106(109)104-93-65-58-84(101-69-67-99(115-101)81-53-60-90(61-54-81)112(86-44-29-25-30-45-86)87-46-31-26-32-47-87)79-96(93)111(75-41-23-17-11-5,76-42-24-18-12-6)108(104)105-94-66-59-85(80-97(94)110(107(103)105,73-39-21-15-9-3)74-40-22-16-10-4)102-70-68-100(116-102)82-55-62-91(63-56-82)113(88-48-33-27-34-49-88)89-50-35-28-36-51-89/h25-36,43-70,77-80H,7-24,37-42,71-76H2,1-6H3
InChIKeyAIJOHPLFFUPBLX-UHFFFAOYSA-N
XLogP35.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001580.41
LogP ≤ 535.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline with MolForge

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Related Compounds

9,9,18,18,27,27-hexaethyl-N,N-diphenyl-15-thiophen-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21,23,25-dodecaen-6-amine
CID 102292425
2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene
CID 46702753
2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene
CID 137380529
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
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
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
2-(9,9-dipropylfluoren-2-yl)thiophene
CID 129094201

Frequently Asked Questions

What is the IUPAC name of 4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline (CID 139250441) is 4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline is CCCCCCC1(CCCCCC)c2cc(-c3cccs3)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)s4)ccc2-3)C(CCCCCC)(CCCCCC)c2cc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)ccc2-1.
What is the InChIKey of 4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline?
The InChIKey is AIJOHPLFFUPBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H122N2S3/c1-7-13-19-37-71-109(72-38-20-14-8-2)95-78-83(98-52-43-77-114-98)57-64-92(95)103-106(109)104-93-65-58-84(101-69-67-99(115-101)81-53-60-90(61-54-81)112(86-44-29-25-30-45-86)87-46-31-26-32-47-87)79-96(93)111(75-41-23-17-11-5,76-42-24-18-12-6)108(104)105-94-66-59-85(80-97(94)110(107(103)105,73-39-21-15-9-3)74-40-22-16-10-4)102-70-68-100(116-102)82-55-62-91(63-56-82)113(88-48-33-27-34-49-88)89-50-35-28-36-51-89/h25-36,43-70,77-80H,7-24,37-42,71-76H2,1-6H3.
What are the key properties of 4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline?
4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline has a molecular weight of 1580.41 g/mol, XLogP of 35.77, 41 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 139250441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).