2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole

C92H56N6OS — CID 150423320

IUPAC2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3nc4ccccc4o3)c(-c3nc4ccccc4s3)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc1
InChIInChI=1S/C92H56N6OS/c1-5-25-57(26-6-1)61-45-49-79-69(53-61)65-33-13-19-39-75(65)95(79)87-85(91-93-73-37-17-23-43-83(73)99-91)86(92-94-74-38-18-24-44-84(74)100-92)88(96-76-40-20-14-34-66(76)70-54-62(46-50-80(70)96)58-27-7-2-8-28-58)90(98-78-42-22-16-36-68(78)72-56-64(48-52-82(72)98)60-31-11-4-12-32-60)89(87)97-77-41-21-15-35-67(77)71-55-63(47-51-81(71)97)59-29-9-3-10-30-59/h1-56H
InChIKeyHIGDUMXEDLIJDO-UHFFFAOYSA-N
MW1293.57 g/mol
LogP24.83
Rot. Bonds10

About 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole

2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole (PubChem CID 150423320) has the molecular formula C92H56N6OS and a molecular weight of 1293.57 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole
PubChem CID150423320
Molecular FormulaC92H56N6OS
Molecular Weight1293.57 g/mol
Exact Mass1292.42
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3nc4ccccc4o3)c(-c3nc4ccccc4s3)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc1
InChIInChI=1S/C92H56N6OS/c1-5-25-57(26-6-1)61-45-49-79-69(53-61)65-33-13-19-39-75(65)95(79)87-85(91-93-73-37-17-23-43-83(73)99-91)86(92-94-74-38-18-24-44-84(74)100-92)88(96-76-40-20-14-34-66(76)70-54-62(46-50-80(70)96)58-27-7-2-8-28-58)90(98-78-42-22-16-36-68(78)72-56-64(48-52-82(72)98)60-31-11-4-12-32-60)89(87)97-77-41-21-15-35-67(77)71-55-63(47-51-81(71)97)59-29-9-3-10-30-59/h1-56H
InChIKeyHIGDUMXEDLIJDO-UHFFFAOYSA-N
XLogP24.83
TPSA58.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001293.57
LogP ≤ 524.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole (CID 150423320) is 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3nc4ccccc4o3)c(-c3nc4ccccc4s3)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole?
The InChIKey is HIGDUMXEDLIJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H56N6OS/c1-5-25-57(26-6-1)61-45-49-79-69(53-61)65-33-13-19-39-75(65)95(79)87-85(91-93-73-37-17-23-43-83(73)99-91)86(92-94-74-38-18-24-44-84(74)100-92)88(96-76-40-20-14-34-66(76)70-54-62(46-50-80(70)96)58-27-7-2-8-28-58)90(98-78-42-22-16-36-68(78)72-56-64(48-52-82(72)98)60-31-11-4-12-32-60)89(87)97-77-41-21-15-35-67(77)71-55-63(47-51-81(71)97)59-29-9-3-10-30-59/h1-56H.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole?
2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole has a molecular weight of 1293.57 g/mol, XLogP of 24.83, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 150423320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).