1-N,4-N-bis[4-[3,6-bis(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine

C84H54N8S4 — CID 21351114

IUPAC1-N,4-N-bis[4-[3,6-bis(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
SMILESCc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3ccc(-n4c5ccc(-c6nc7ccccc7s6)cc5c5cc(-c6nc7ccccc7s6)ccc54)cc3)cc2)c2ccc(-n3c4ccc(-c5nc6ccccc6s5)cc4c4cc(-c5nc6ccccc6s5)ccc43)cc2)cc1
InChIInChI=1S/C84H54N8S4/c1-51-19-27-57(28-20-51)89(61-35-39-63(40-36-61)91-73-43-23-53(81-85-69-11-3-7-15-77(69)93-81)47-65(73)66-48-54(24-44-74(66)91)82-86-70-12-4-8-16-78(70)94-82)59-31-33-60(34-32-59)90(58-29-21-52(2)22-30-58)62-37-41-64(42-38-62)92-75-45-25-55(83-87-71-13-5-9-17-79(71)95-83)49-67(75)68-50-56(26-46-76(68)92)84-88-72-14-6-10-18-80(72)96-84/h3-50H,1-2H3
InChIKeyMBRLEQHGFHAODH-UHFFFAOYSA-N
MW1303.68 g/mol
LogP24.54
Rot. Bonds12

About 1-N,4-N-bis[4-[3,6-bis(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine

1-N,4-N-bis[4-[3,6-bis(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine (PubChem CID 21351114) has the molecular formula C84H54N8S4 and a molecular weight of 1303.68 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[3,6-bis(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis[4-[3,6-bis(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
PubChem CID21351114
Molecular FormulaC84H54N8S4
Molecular Weight1303.68 g/mol
Exact Mass1302.34
IUPAC Name1-N,4-N-bis[4-[3,6-bis(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
SMILESCc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3ccc(-n4c5ccc(-c6nc7ccccc7s6)cc5c5cc(-c6nc7ccccc7s6)ccc54)cc3)cc2)c2ccc(-n3c4ccc(-c5nc6ccccc6s5)cc4c4cc(-c5nc6ccccc6s5)ccc43)cc2)cc1
InChIInChI=1S/C84H54N8S4/c1-51-19-27-57(28-20-51)89(61-35-39-63(40-36-61)91-73-43-23-53(81-85-69-11-3-7-15-77(69)93-81)47-65(73)66-48-54(24-44-74(66)91)82-86-70-12-4-8-16-78(70)94-82)59-31-33-60(34-32-59)90(58-29-21-52(2)22-30-58)62-37-41-64(42-38-62)92-75-45-25-55(83-87-71-13-5-9-17-79(71)95-83)49-67(75)68-50-56(26-46-76(68)92)84-88-72-14-6-10-18-80(72)96-84/h3-50H,1-2H3
InChIKeyMBRLEQHGFHAODH-UHFFFAOYSA-N
XLogP24.54
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.68
LogP ≤ 524.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1-N,4-N-bis[4-[3,6-bis(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 145968256
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 172469230
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
1,2-Bis[2-methyl-5-(9-ethyl-9H-carbazole-3-yl)-3-thienyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentene
CID 102047352
2-[(E)-2-(9-benzylcarbazol-3-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 172441703
3-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]carbazol-9-yl]-N,N-dimethylpropan-1-amine
CID 172442835
N,N-dimethyl-3-[3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]carbazol-9-yl]propan-1-amine iodide
CID 172443593
2-[(E)-2-(9-benzylcarbazol-3-yl)ethenyl]-1,3-benzothiazole
CID 172451679
2-[(E)-2-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]ethenyl]-1,3-benzothiazole
CID 10951249
2,2',2'',2'''-(Benzene-1,2,4,5-tetrayl)tetrakis(1,3-benzothiazole)
CID 71366088

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[3,6-bis(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis[4-[3,6-bis(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine (CID 21351114) is 1-N,4-N-bis[4-[3,6-bis(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis[4-[3,6-bis(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis[4-[3,6-bis(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine is Cc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3ccc(-n4c5ccc(-c6nc7ccccc7s6)cc5c5cc(-c6nc7ccccc7s6)ccc54)cc3)cc2)c2ccc(-n3c4ccc(-c5nc6ccccc6s5)cc4c4cc(-c5nc6ccccc6s5)ccc43)cc2)cc1.
What is the InChIKey of 1-N,4-N-bis[4-[3,6-bis(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine?
The InChIKey is MBRLEQHGFHAODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H54N8S4/c1-51-19-27-57(28-20-51)89(61-35-39-63(40-36-61)91-73-43-23-53(81-85-69-11-3-7-15-77(69)93-81)47-65(73)66-48-54(24-44-74(66)91)82-86-70-12-4-8-16-78(70)94-82)59-31-33-60(34-32-59)90(58-29-21-52(2)22-30-58)62-37-41-64(42-38-62)92-75-45-25-55(83-87-71-13-5-9-17-79(71)95-83)49-67(75)68-50-56(26-46-76(68)92)84-88-72-14-6-10-18-80(72)96-84/h3-50H,1-2H3.
What are the key properties of 1-N,4-N-bis[4-[3,6-bis(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine?
1-N,4-N-bis[4-[3,6-bis(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine has a molecular weight of 1303.68 g/mol, XLogP of 24.54, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-[3,6-bis(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 21351114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).