2-[2-(2,6-dimethyl-4-pyridinyl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzothiazole;2-[2,3,4,5-tetrakis(3-methylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-1,3-benzoxazole

C162H108N12OS — CID 157266497

IUPAC2-[2-(2,6-dimethyl-4-pyridinyl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzothiazole;2-[2,3,4,5-tetrakis(3-methylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-1,3-benzoxazole
SMILESCc1cc(-c2c(-c3nc4ccccc4s3)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc(C)n1.Cc1ccc2c(c1)c1ccccc1n2-c1c(-c2ccncc2)c(-c2nc3ccccc3o2)c(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c1-n1c2ccccc2c2cc(C)ccc21
InChIInChI=1S/C92H60N6S.C70H48N6O/c1-57-51-67(52-58(2)93-57)86-87(92-94-76-37-19-24-42-85(76)99-92)89(96-78-39-21-16-34-69(78)73-54-64(44-48-82(73)96)60-27-9-4-10-28-60)91(98-80-41-23-18-36-71(80)75-56-66(46-50-84(75)98)62-31-13-6-14-32-62)90(97-79-40-22-17-35-70(79)74-55-65(45-49-83(74)97)61-29-11-5-12-30-61)88(86)95-77-38-20-15-33-68(77)72-53-63(43-47-81(72)95)59-25-7-3-8-26-59;1-41-25-29-59-50(37-41)46-15-5-10-20-55(46)73(59)66-64(45-33-35-71-36-34-45)65(70-72-54-19-9-14-24-63(54)77-70)67(74-56-21-11-6-16-47(56)51-38-42(2)26-30-60(51)74)69(76-58-23-13-8-18-49(58)53-40-44(4)28-32-62(53)76)68(66)75-57-22-12-7-17-48(57)52-39-43(3)27-31-61(52)75/h3-56H,1-2H3;5-40H,1-4H3
InChIKeyAYBBRLFWELCEBA-UHFFFAOYSA-N
MW2270.80 g/mol
LogP42.88
Rot. Bonds16

About 2-[2-(2,6-dimethyl-4-pyridinyl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzothiazole;2-[2,3,4,5-tetrakis(3-methylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-1,3-benzoxazole

2-[2-(2,6-dimethyl-4-pyridinyl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzothiazole;2-[2,3,4,5-tetrakis(3-methylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-1,3-benzoxazole (PubChem CID 157266497) has the molecular formula C162H108N12OS and a molecular weight of 2270.80 g/mol. Its IUPAC name is 2-[2-(2,6-dimethyl-4-pyridinyl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzothiazole;2-[2,3,4,5-tetrakis(3-methylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(2,6-dimethyl-4-pyridinyl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzothiazole;2-[2,3,4,5-tetrakis(3-methylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-1,3-benzoxazole
PubChem CID157266497
Molecular FormulaC162H108N12OS
Molecular Weight2270.80 g/mol
Exact Mass2268.85
IUPAC Name2-[2-(2,6-dimethyl-4-pyridinyl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzothiazole;2-[2,3,4,5-tetrakis(3-methylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-1,3-benzoxazole
SMILESCc1cc(-c2c(-c3nc4ccccc4s3)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc(C)n1.Cc1ccc2c(c1)c1ccccc1n2-c1c(-c2ccncc2)c(-c2nc3ccccc3o2)c(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c1-n1c2ccccc2c2cc(C)ccc21
InChIInChI=1S/C92H60N6S.C70H48N6O/c1-57-51-67(52-58(2)93-57)86-87(92-94-76-37-19-24-42-85(76)99-92)89(96-78-39-21-16-34-69(78)73-54-64(44-48-82(73)96)60-27-9-4-10-28-60)91(98-80-41-23-18-36-71(80)75-56-66(46-50-84(75)98)62-31-13-6-14-32-62)90(97-79-40-22-17-35-70(79)74-55-65(45-49-83(74)97)61-29-11-5-12-30-61)88(86)95-77-38-20-15-33-68(77)72-53-63(43-47-81(72)95)59-25-7-3-8-26-59;1-41-25-29-59-50(37-41)46-15-5-10-20-55(46)73(59)66-64(45-33-35-71-36-34-45)65(70-72-54-19-9-14-24-63(54)77-70)67(74-56-21-11-6-16-47(56)51-38-42(2)26-30-60(51)74)69(76-58-23-13-8-18-49(58)53-40-44(4)28-32-62(53)76)68(66)75-57-22-12-7-17-48(57)52-39-43(3)27-31-61(52)75/h3-56H,1-2H3;5-40H,1-4H3
InChIKeyAYBBRLFWELCEBA-UHFFFAOYSA-N
XLogP42.88
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002270.80
LogP ≤ 542.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2-[2-(2,6-dimethyl-4-pyridinyl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzothiazole;2-[2,3,4,5-tetrakis(3-methylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethyl-4-pyridinyl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzothiazole;2-[2,3,4,5-tetrakis(3-methylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(2,6-dimethyl-4-pyridinyl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzothiazole;2-[2,3,4,5-tetrakis(3-methylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-1,3-benzoxazole (CID 157266497) is 2-[2-(2,6-dimethyl-4-pyridinyl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzothiazole;2-[2,3,4,5-tetrakis(3-methylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(2,6-dimethyl-4-pyridinyl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzothiazole;2-[2,3,4,5-tetrakis(3-methylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(2,6-dimethyl-4-pyridinyl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzothiazole;2-[2,3,4,5-tetrakis(3-methylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-1,3-benzoxazole is Cc1cc(-c2c(-c3nc4ccccc4s3)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc(C)n1.Cc1ccc2c(c1)c1ccccc1n2-c1c(-c2ccncc2)c(-c2nc3ccccc3o2)c(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c1-n1c2ccccc2c2cc(C)ccc21.
What is the InChIKey of 2-[2-(2,6-dimethyl-4-pyridinyl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzothiazole;2-[2,3,4,5-tetrakis(3-methylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-1,3-benzoxazole?
The InChIKey is AYBBRLFWELCEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H60N6S.C70H48N6O/c1-57-51-67(52-58(2)93-57)86-87(92-94-76-37-19-24-42-85(76)99-92)89(96-78-39-21-16-34-69(78)73-54-64(44-48-82(73)96)60-27-9-4-10-28-60)91(98-80-41-23-18-36-71(80)75-56-66(46-50-84(75)98)62-31-13-6-14-32-62)90(97-79-40-22-17-35-70(79)74-55-65(45-49-83(74)97)61-29-11-5-12-30-61)88(86)95-77-38-20-15-33-68(77)72-53-63(43-47-81(72)95)59-25-7-3-8-26-59;1-41-25-29-59-50(37-41)46-15-5-10-20-55(46)73(59)66-64(45-33-35-71-36-34-45)65(70-72-54-19-9-14-24-63(54)77-70)67(74-56-21-11-6-16-47(56)51-38-42(2)26-30-60(51)74)69(76-58-23-13-8-18-49(58)53-40-44(4)28-32-62(53)76)68(66)75-57-22-12-7-17-48(57)52-39-43(3)27-31-61(52)75/h3-56H,1-2H3;5-40H,1-4H3.
What are the key properties of 2-[2-(2,6-dimethyl-4-pyridinyl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzothiazole;2-[2,3,4,5-tetrakis(3-methylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-1,3-benzoxazole?
2-[2-(2,6-dimethyl-4-pyridinyl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzothiazole;2-[2,3,4,5-tetrakis(3-methylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-1,3-benzoxazole has a molecular weight of 2270.80 g/mol, XLogP of 42.88, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethyl-4-pyridinyl)-3,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzothiazole;2-[2,3,4,5-tetrakis(3-methylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 157266497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).