9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine

C62H39N5S2 — CID 126585577

IUPAC9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4nc5ccccc5s4)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4nc5ccccc5s4)cc3)cc2)cc1
InChIInChI=1S/C62H39N5S2/c1-2-12-40(13-3-1)41-22-28-44(29-23-41)65(47-34-36-57-51(38-47)49-14-4-8-18-55(49)66(57)45-30-24-42(25-31-45)61-63-53-16-6-10-20-59(53)68-61)48-35-37-58-52(39-48)50-15-5-9-19-56(50)67(58)46-32-26-43(27-33-46)62-64-54-17-7-11-21-60(54)69-62/h1-39H
InChIKeyLYLFGWPDUPWXQP-UHFFFAOYSA-N
MW918.16 g/mol
LogP17.57
Rot. Bonds8

About 9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine

9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine (PubChem CID 126585577) has the molecular formula C62H39N5S2 and a molecular weight of 918.16 g/mol. Its IUPAC name is 9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine.

Molecular Properties

Compound Name9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine
PubChem CID126585577
Molecular FormulaC62H39N5S2
Molecular Weight918.16 g/mol
Exact Mass917.26
IUPAC Name9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4nc5ccccc5s4)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4nc5ccccc5s4)cc3)cc2)cc1
InChIInChI=1S/C62H39N5S2/c1-2-12-40(13-3-1)41-22-28-44(29-23-41)65(47-34-36-57-51(38-47)49-14-4-8-18-55(49)66(57)45-30-24-42(25-31-45)61-63-53-16-6-10-20-59(53)68-61)48-35-37-58-52(39-48)50-15-5-9-19-56(50)67(58)46-32-26-43(27-33-46)62-64-54-17-7-11-21-60(54)69-62/h1-39H
InChIKeyLYLFGWPDUPWXQP-UHFFFAOYSA-N
XLogP17.57
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.16
LogP ≤ 517.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine with MolForge

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Related Compounds

7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
CID 170267406
7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine
CID 170266724
7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7-N,17-N-bis(4-carbazol-9-ylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine
CID 162483420
9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine
CID 171455896
N-(4-carbazol-9-ylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 129061469
9-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 58651963
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenylcarbazol-4-amine;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylcarbazol-4-amine;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N-(4-methylphenyl)-N-phenylcarbazol-4-amine
CID 158361594
N-[9-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazol-3-yl]-N,9-diphenylcarbazol-3-amine
CID 172537557
N,9-diphenyl-N-[9-[4-[4-[4-[3-(N-(9-phenylcarbazol-3-yl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazol-3-amine
CID 172537472
N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;1-N,1-N,4-N-triphenyl-4-N-[4-(4-phenyl-N-[4-(N-phenylanilino)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 159618005
2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-1,3-benzothiazole
CID 149057989

Frequently Asked Questions

What is the IUPAC name of 9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine?
The IUPAC name of 9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine (CID 126585577) is 9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine.
What is the SMILES notation for 9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine?
The canonical SMILES for 9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4nc5ccccc5s4)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4nc5ccccc5s4)cc3)cc2)cc1.
What is the InChIKey of 9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine?
The InChIKey is LYLFGWPDUPWXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N5S2/c1-2-12-40(13-3-1)41-22-28-44(29-23-41)65(47-34-36-57-51(38-47)49-14-4-8-18-55(49)66(57)45-30-24-42(25-31-45)61-63-53-16-6-10-20-59(53)68-61)48-35-37-58-52(39-48)50-15-5-9-19-56(50)67(58)46-32-26-43(27-33-46)62-64-54-17-7-11-21-60(54)69-62/h1-39H.
What are the key properties of 9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine?
9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine has a molecular weight of 918.16 g/mol, XLogP of 17.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine is sourced from PubChem (CID 126585577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).