2-[2,6-bis(3,6-diphenylcarbazol-9-yl)-4-pyridin-3-ylphenyl]-1,3-benzoxazole

C66H42N4O — CID 139533399

IUPAC2-[2,6-bis(3,6-diphenylcarbazol-9-yl)-4-pyridin-3-ylphenyl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cc(-c3cccnc3)cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C66H42N4O/c1-5-16-43(17-6-1)47-27-31-58-53(36-47)54-37-48(44-18-7-2-8-19-44)28-32-59(54)69(58)62-40-52(51-24-15-35-67-42-51)41-63(65(62)66-68-57-25-13-14-26-64(57)71-66)70-60-33-29-49(45-20-9-3-10-21-45)38-55(60)56-39-50(30-34-61(56)70)46-22-11-4-12-23-46/h1-42H
InChIKeyXVDXJVUTFGFRRU-UHFFFAOYSA-N
MW907.09 g/mol
LogP17.42
Rot. Bonds8

About 2-[2,6-bis(3,6-diphenylcarbazol-9-yl)-4-pyridin-3-ylphenyl]-1,3-benzoxazole

2-[2,6-bis(3,6-diphenylcarbazol-9-yl)-4-pyridin-3-ylphenyl]-1,3-benzoxazole (PubChem CID 139533399) has the molecular formula C66H42N4O and a molecular weight of 907.09 g/mol. Its IUPAC name is 2-[2,6-bis(3,6-diphenylcarbazol-9-yl)-4-pyridin-3-ylphenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2,6-bis(3,6-diphenylcarbazol-9-yl)-4-pyridin-3-ylphenyl]-1,3-benzoxazole
PubChem CID139533399
Molecular FormulaC66H42N4O
Molecular Weight907.09 g/mol
Exact Mass906.34
IUPAC Name2-[2,6-bis(3,6-diphenylcarbazol-9-yl)-4-pyridin-3-ylphenyl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cc(-c3cccnc3)cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C66H42N4O/c1-5-16-43(17-6-1)47-27-31-58-53(36-47)54-37-48(44-18-7-2-8-19-44)28-32-59(54)69(58)62-40-52(51-24-15-35-67-42-51)41-63(65(62)66-68-57-25-13-14-26-64(57)71-66)70-60-33-29-49(45-20-9-3-10-21-45)38-55(60)56-39-50(30-34-61(56)70)46-22-11-4-12-23-46/h1-42H
InChIKeyXVDXJVUTFGFRRU-UHFFFAOYSA-N
XLogP17.42
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.09
LogP ≤ 517.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228196
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
2-[6-(1,3-benzoxazol-2-yl)-9-[3-phenyl-5-(1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155366221
9-[3-(1,3-benzoxazol-2-yl)-2,4,5-tris(3,6-dicyanocarbazol-9-yl)-6-pyridin-3-ylphenyl]carbazole-3,6-dicarbonitrile
CID 150579006
2-[4-[9-phenyl-6-(2-phenylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228242
2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole
CID 155366238
4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline
CID 59500916
2-[6-(1,3-benzoxazol-2-yl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-3-yl]-1,3-benzoxazole
CID 155366230
2-[4-[2-[2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228285
3,9-diphenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(4-pyridin-3-ylphenyl)carbazole
CID 160711176
2-[6-(1,3-benzoxazol-2-yl)-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155366571

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(3,6-diphenylcarbazol-9-yl)-4-pyridin-3-ylphenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2,6-bis(3,6-diphenylcarbazol-9-yl)-4-pyridin-3-ylphenyl]-1,3-benzoxazole (CID 139533399) is 2-[2,6-bis(3,6-diphenylcarbazol-9-yl)-4-pyridin-3-ylphenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2,6-bis(3,6-diphenylcarbazol-9-yl)-4-pyridin-3-ylphenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2,6-bis(3,6-diphenylcarbazol-9-yl)-4-pyridin-3-ylphenyl]-1,3-benzoxazole is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cc(-c3cccnc3)cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2-c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[2,6-bis(3,6-diphenylcarbazol-9-yl)-4-pyridin-3-ylphenyl]-1,3-benzoxazole?
The InChIKey is XVDXJVUTFGFRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42N4O/c1-5-16-43(17-6-1)47-27-31-58-53(36-47)54-37-48(44-18-7-2-8-19-44)28-32-59(54)69(58)62-40-52(51-24-15-35-67-42-51)41-63(65(62)66-68-57-25-13-14-26-64(57)71-66)70-60-33-29-49(45-20-9-3-10-21-45)38-55(60)56-39-50(30-34-61(56)70)46-22-11-4-12-23-46/h1-42H.
What are the key properties of 2-[2,6-bis(3,6-diphenylcarbazol-9-yl)-4-pyridin-3-ylphenyl]-1,3-benzoxazole?
2-[2,6-bis(3,6-diphenylcarbazol-9-yl)-4-pyridin-3-ylphenyl]-1,3-benzoxazole has a molecular weight of 907.09 g/mol, XLogP of 17.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(3,6-diphenylcarbazol-9-yl)-4-pyridin-3-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 139533399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).