N-[4-[3-(1,3-benzothiazol-2-yl)-1-[4-[3-(1,3-benzothiazol-2-yl)-2-[4-(N-phenylanilino)phenyl]indol-1-yl]phenyl]indol-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

C74H52N6S2 — CID 21301893

IUPACN-[4-[3-(1,3-benzothiazol-2-yl)-1-[4-[3-(1,3-benzothiazol-2-yl)-2-[4-(N-phenylanilino)phenyl]indol-1-yl]phenyl]indol-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3c(-c4nc5ccccc5s4)c4ccccc4n3-c3ccc(-n4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c(-c5nc6ccccc6s5)c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C74H52N6S2/c1-49-29-37-55(38-30-49)78(56-39-31-50(2)32-40-56)58-43-35-52(36-44-58)72-70(74-76-64-24-12-16-28-68(64)82-74)62-22-10-14-26-66(62)80(72)60-47-45-59(46-48-60)79-65-25-13-9-21-61(65)69(73-75-63-23-11-15-27-67(63)81-73)71(79)51-33-41-57(42-34-51)77(53-17-5-3-6-18-53)54-19-7-4-8-20-54/h3-48H,1-2H3
InChIKeyDOIXBQIBHGGYKO-UHFFFAOYSA-N
MW1089.41 g/mol
LogP21.02
Rot. Bonds12

About N-[4-[3-(1,3-benzothiazol-2-yl)-1-[4-[3-(1,3-benzothiazol-2-yl)-2-[4-(N-phenylanilino)phenyl]indol-1-yl]phenyl]indol-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

N-[4-[3-(1,3-benzothiazol-2-yl)-1-[4-[3-(1,3-benzothiazol-2-yl)-2-[4-(N-phenylanilino)phenyl]indol-1-yl]phenyl]indol-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (PubChem CID 21301893) has the molecular formula C74H52N6S2 and a molecular weight of 1089.41 g/mol. Its IUPAC name is N-[4-[3-(1,3-benzothiazol-2-yl)-1-[4-[3-(1,3-benzothiazol-2-yl)-2-[4-(N-phenylanilino)phenyl]indol-1-yl]phenyl]indol-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[3-(1,3-benzothiazol-2-yl)-1-[4-[3-(1,3-benzothiazol-2-yl)-2-[4-(N-phenylanilino)phenyl]indol-1-yl]phenyl]indol-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
PubChem CID21301893
Molecular FormulaC74H52N6S2
Molecular Weight1089.41 g/mol
Exact Mass1088.37
IUPAC NameN-[4-[3-(1,3-benzothiazol-2-yl)-1-[4-[3-(1,3-benzothiazol-2-yl)-2-[4-(N-phenylanilino)phenyl]indol-1-yl]phenyl]indol-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3c(-c4nc5ccccc5s4)c4ccccc4n3-c3ccc(-n4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c(-c5nc6ccccc6s5)c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C74H52N6S2/c1-49-29-37-55(38-30-49)78(56-39-31-50(2)32-40-56)58-43-35-52(36-44-58)72-70(74-76-64-24-12-16-28-68(64)82-74)62-22-10-14-26-66(62)80(72)60-47-45-59(46-48-60)79-65-25-13-9-21-61(65)69(73-75-63-23-11-15-27-67(63)81-73)71(79)51-33-41-57(42-34-51)77(53-17-5-3-6-18-53)54-19-7-4-8-20-54/h3-48H,1-2H3
InChIKeyDOIXBQIBHGGYKO-UHFFFAOYSA-N
XLogP21.02
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.41
LogP ≤ 521.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[4-[3-(1,3-benzothiazol-2-yl)-1-[4-[3-(1,3-benzothiazol-2-yl)-2-[4-(N-phenylanilino)phenyl]indol-1-yl]phenyl]indol-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline with MolForge

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Related Compounds

3-ethyl-2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 145968256
(2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride
CID 45266425
2-[4-[2-Methyl-5-(4-methylphenyl)pyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190162
2-[4-[2-(4-Fluorophenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190476
6-Fluoro-2-[4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190481
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 172469230
1,2-Bis[2-(benzothiazol-2-yl)benzothiophen-3-yl]hexafluorocyclopentene
CID 88121203
1,2-Bis[2,5-di(benzothiazol-2-yl)-3-thienyl]hexafluorocyclopentene
CID 88121351
3,7-diethyl-2,6-bis[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole-3,7-diium
CID 145980743
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole
CID 122215852
2-[3,5-Bis(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole
CID 23399459
Benzothiazole, 2,2'-(1,2-diazenediyldi-4,1-phenylene)bis(6-methyl-
CID 87000

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1,3-benzothiazol-2-yl)-1-[4-[3-(1,3-benzothiazol-2-yl)-2-[4-(N-phenylanilino)phenyl]indol-1-yl]phenyl]indol-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The IUPAC name of N-[4-[3-(1,3-benzothiazol-2-yl)-1-[4-[3-(1,3-benzothiazol-2-yl)-2-[4-(N-phenylanilino)phenyl]indol-1-yl]phenyl]indol-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (CID 21301893) is N-[4-[3-(1,3-benzothiazol-2-yl)-1-[4-[3-(1,3-benzothiazol-2-yl)-2-[4-(N-phenylanilino)phenyl]indol-1-yl]phenyl]indol-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.
What is the SMILES notation for N-[4-[3-(1,3-benzothiazol-2-yl)-1-[4-[3-(1,3-benzothiazol-2-yl)-2-[4-(N-phenylanilino)phenyl]indol-1-yl]phenyl]indol-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The canonical SMILES for N-[4-[3-(1,3-benzothiazol-2-yl)-1-[4-[3-(1,3-benzothiazol-2-yl)-2-[4-(N-phenylanilino)phenyl]indol-1-yl]phenyl]indol-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3c(-c4nc5ccccc5s4)c4ccccc4n3-c3ccc(-n4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c(-c5nc6ccccc6s5)c5ccccc54)cc3)cc2)cc1.
What is the InChIKey of N-[4-[3-(1,3-benzothiazol-2-yl)-1-[4-[3-(1,3-benzothiazol-2-yl)-2-[4-(N-phenylanilino)phenyl]indol-1-yl]phenyl]indol-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The InChIKey is DOIXBQIBHGGYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H52N6S2/c1-49-29-37-55(38-30-49)78(56-39-31-50(2)32-40-56)58-43-35-52(36-44-58)72-70(74-76-64-24-12-16-28-68(64)82-74)62-22-10-14-26-66(62)80(72)60-47-45-59(46-48-60)79-65-25-13-9-21-61(65)69(73-75-63-23-11-15-27-67(63)81-73)71(79)51-33-41-57(42-34-51)77(53-17-5-3-6-18-53)54-19-7-4-8-20-54/h3-48H,1-2H3.
What are the key properties of N-[4-[3-(1,3-benzothiazol-2-yl)-1-[4-[3-(1,3-benzothiazol-2-yl)-2-[4-(N-phenylanilino)phenyl]indol-1-yl]phenyl]indol-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
N-[4-[3-(1,3-benzothiazol-2-yl)-1-[4-[3-(1,3-benzothiazol-2-yl)-2-[4-(N-phenylanilino)phenyl]indol-1-yl]phenyl]indol-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline has a molecular weight of 1089.41 g/mol, XLogP of 21.02, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1,3-benzothiazol-2-yl)-1-[4-[3-(1,3-benzothiazol-2-yl)-2-[4-(N-phenylanilino)phenyl]indol-1-yl]phenyl]indol-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 21301893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).