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

C68H43N5S2 — CID 126585576

IUPAC9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-[4-(4-phenylphenyl)phenyl]carbazol-3-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5nc6ccccc6s5)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5nc6ccccc6s5)cc4)cc3)cc2)cc1
InChIInChI=1S/C68H43N5S2/c1-2-12-44(13-3-1)45-22-24-46(25-23-45)47-26-32-50(33-27-47)71(53-38-40-63-57(42-53)55-14-4-8-18-61(55)72(63)51-34-28-48(29-35-51)67-69-59-16-6-10-20-65(59)74-67)54-39-41-64-58(43-54)56-15-5-9-19-62(56)73(64)52-36-30-49(31-37-52)68-70-60-17-7-11-21-66(60)75-68/h1-43H
InChIKeyBFRAAIXYEXBOED-UHFFFAOYSA-N
MW994.26 g/mol
LogP19.24
Rot. Bonds9

About 9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-[4-(4-phenylphenyl)phenyl]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-(4-phenylphenyl)phenyl]carbazol-3-amine (PubChem CID 126585576) has the molecular formula C68H43N5S2 and a molecular weight of 994.26 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-(4-phenylphenyl)phenyl]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-(4-phenylphenyl)phenyl]carbazol-3-amine
PubChem CID126585576
Molecular FormulaC68H43N5S2
Molecular Weight994.26 g/mol
Exact Mass993.30
IUPAC Name9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-[4-(4-phenylphenyl)phenyl]carbazol-3-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5nc6ccccc6s5)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5nc6ccccc6s5)cc4)cc3)cc2)cc1
InChIInChI=1S/C68H43N5S2/c1-2-12-44(13-3-1)45-22-24-46(25-23-45)47-26-32-50(33-27-47)71(53-38-40-63-57(42-53)55-14-4-8-18-61(55)72(63)51-34-28-48(29-35-51)67-69-59-16-6-10-20-65(59)74-67)54-39-41-64-58(43-54)56-15-5-9-19-62(56)73(64)52-36-30-49(31-37-52)68-70-60-17-7-11-21-66(60)75-68/h1-43H
InChIKeyBFRAAIXYEXBOED-UHFFFAOYSA-N
XLogP19.24
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.26
LogP ≤ 519.24
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-(4-phenylphenyl)phenyl]carbazol-3-amine with MolForge

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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-(4-phenylphenyl)phenyl]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-(4-phenylphenyl)phenyl]carbazol-3-amine (CID 126585576) is 9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-[4-(4-phenylphenyl)phenyl]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-(4-phenylphenyl)phenyl]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-(4-phenylphenyl)phenyl]carbazol-3-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5nc6ccccc6s5)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5nc6ccccc6s5)cc4)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-(4-phenylphenyl)phenyl]carbazol-3-amine?
The InChIKey is BFRAAIXYEXBOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43N5S2/c1-2-12-44(13-3-1)45-22-24-46(25-23-45)47-26-32-50(33-27-47)71(53-38-40-63-57(42-53)55-14-4-8-18-61(55)72(63)51-34-28-48(29-35-51)67-69-59-16-6-10-20-65(59)74-67)54-39-41-64-58(43-54)56-15-5-9-19-62(56)73(64)52-36-30-49(31-37-52)68-70-60-17-7-11-21-66(60)75-68/h1-43H.
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-(4-phenylphenyl)phenyl]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-(4-phenylphenyl)phenyl]carbazol-3-amine has a molecular weight of 994.26 g/mol, XLogP of 19.24, 9 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-(4-phenylphenyl)phenyl]carbazol-3-amine is sourced from PubChem (CID 126585576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).