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

C94H64N6O — CID 151919489

IUPAC2-[2,3,4,5-tetrakis[4-(3-methylcarbazol-9-yl)phenyl]-6-pyridin-2-ylphenyl]-1,3-benzoxazole
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2c(-c3ccc(-n4c5ccccc5c5cc(C)ccc54)cc3)c(-c3ccc(-n4c5ccccc5c5cc(C)ccc54)cc3)c(-c3nc4ccccc4o3)c(-c3ccccn3)c2-c2ccc(-n3c4ccccc4c4cc(C)ccc43)cc2)cc1
InChIInChI=1S/C94H64N6O/c1-57-28-48-83-73(53-57)69-17-5-10-23-79(69)97(83)65-40-32-61(33-41-65)88-89(62-34-42-66(43-35-62)98-80-24-11-6-18-70(80)74-54-58(2)29-49-84(74)98)91(64-38-46-68(47-39-64)100-82-26-13-8-20-72(82)76-56-60(4)31-51-86(76)100)93(94-96-77-21-9-14-27-87(77)101-94)92(78-22-15-16-52-95-78)90(88)63-36-44-67(45-37-63)99-81-25-12-7-19-71(81)75-55-59(3)30-50-85(75)99/h5-56H,1-4H3
InChIKeySWLUVNJIZOOMFP-UHFFFAOYSA-N
MW1293.59 g/mol
LogP24.85
Rot. Bonds10

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

2-[2,3,4,5-tetrakis[4-(3-methylcarbazol-9-yl)phenyl]-6-pyridin-2-ylphenyl]-1,3-benzoxazole (PubChem CID 151919489) has the molecular formula C94H64N6O and a molecular weight of 1293.59 g/mol. Its IUPAC name is 2-[2,3,4,5-tetrakis[4-(3-methylcarbazol-9-yl)phenyl]-6-pyridin-2-ylphenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2,3,4,5-tetrakis[4-(3-methylcarbazol-9-yl)phenyl]-6-pyridin-2-ylphenyl]-1,3-benzoxazole
PubChem CID151919489
Molecular FormulaC94H64N6O
Molecular Weight1293.59 g/mol
Exact Mass1292.51
IUPAC Name2-[2,3,4,5-tetrakis[4-(3-methylcarbazol-9-yl)phenyl]-6-pyridin-2-ylphenyl]-1,3-benzoxazole
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2c(-c3ccc(-n4c5ccccc5c5cc(C)ccc54)cc3)c(-c3ccc(-n4c5ccccc5c5cc(C)ccc54)cc3)c(-c3nc4ccccc4o3)c(-c3ccccn3)c2-c2ccc(-n3c4ccccc4c4cc(C)ccc43)cc2)cc1
InChIInChI=1S/C94H64N6O/c1-57-28-48-83-73(53-57)69-17-5-10-23-79(69)97(83)65-40-32-61(33-41-65)88-89(62-34-42-66(43-35-62)98-80-24-11-6-18-70(80)74-54-58(2)29-49-84(74)98)91(64-38-46-68(47-39-64)100-82-26-13-8-20-72(82)76-56-60(4)31-51-86(76)100)93(94-96-77-21-9-14-27-87(77)101-94)92(78-22-15-16-52-95-78)90(88)63-36-44-67(45-37-63)99-81-25-12-7-19-71(81)75-55-59(3)30-50-85(75)99/h5-56H,1-4H3
InChIKeySWLUVNJIZOOMFP-UHFFFAOYSA-N
XLogP24.85
TPSA58.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001293.59
LogP ≤ 524.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4,5-tetrakis[4-(3-methylcarbazol-9-yl)phenyl]-6-pyridin-2-ylphenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2,3,4,5-tetrakis[4-(3-methylcarbazol-9-yl)phenyl]-6-pyridin-2-ylphenyl]-1,3-benzoxazole (CID 151919489) is 2-[2,3,4,5-tetrakis[4-(3-methylcarbazol-9-yl)phenyl]-6-pyridin-2-ylphenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2,3,4,5-tetrakis[4-(3-methylcarbazol-9-yl)phenyl]-6-pyridin-2-ylphenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2,3,4,5-tetrakis[4-(3-methylcarbazol-9-yl)phenyl]-6-pyridin-2-ylphenyl]-1,3-benzoxazole is Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2c(-c3ccc(-n4c5ccccc5c5cc(C)ccc54)cc3)c(-c3ccc(-n4c5ccccc5c5cc(C)ccc54)cc3)c(-c3nc4ccccc4o3)c(-c3ccccn3)c2-c2ccc(-n3c4ccccc4c4cc(C)ccc43)cc2)cc1.
What is the InChIKey of 2-[2,3,4,5-tetrakis[4-(3-methylcarbazol-9-yl)phenyl]-6-pyridin-2-ylphenyl]-1,3-benzoxazole?
The InChIKey is SWLUVNJIZOOMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H64N6O/c1-57-28-48-83-73(53-57)69-17-5-10-23-79(69)97(83)65-40-32-61(33-41-65)88-89(62-34-42-66(43-35-62)98-80-24-11-6-18-70(80)74-54-58(2)29-49-84(74)98)91(64-38-46-68(47-39-64)100-82-26-13-8-20-72(82)76-56-60(4)31-51-86(76)100)93(94-96-77-21-9-14-27-87(77)101-94)92(78-22-15-16-52-95-78)90(88)63-36-44-67(45-37-63)99-81-25-12-7-19-71(81)75-55-59(3)30-50-85(75)99/h5-56H,1-4H3.
What are the key properties of 2-[2,3,4,5-tetrakis[4-(3-methylcarbazol-9-yl)phenyl]-6-pyridin-2-ylphenyl]-1,3-benzoxazole?
2-[2,3,4,5-tetrakis[4-(3-methylcarbazol-9-yl)phenyl]-6-pyridin-2-ylphenyl]-1,3-benzoxazole has a molecular weight of 1293.59 g/mol, XLogP of 24.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4,5-tetrakis[4-(3-methylcarbazol-9-yl)phenyl]-6-pyridin-2-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 151919489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).