2-[7-(5,6-diphenyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-5,6-diphenyl-1,3-benzoxazole

C66H41N3O2 — CID 168740930

IUPAC2-[7-(5,6-diphenyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-5,6-diphenyl-1,3-benzoxazole
SMILESc1ccc(-c2cc3nc(-c4ccc5c6ccc(-c7nc8cc(-c9ccccc9)c(-c9ccccc9)cc8o7)cc6n(-c6ccc(-c7ccc8ccccc8c7)cc6)c5c4)oc3cc2-c2ccccc2)cc1
InChIInChI=1S/C66H41N3O2/c1-5-16-44(17-6-1)55-38-59-63(40-57(55)46-20-9-3-10-21-46)70-65(67-59)50-29-33-53-54-34-30-51(66-68-60-39-56(45-18-7-2-8-19-45)58(41-64(60)71-66)47-22-11-4-12-23-47)37-62(54)69(61(53)36-50)52-31-27-43(28-32-52)49-26-25-42-15-13-14-24-48(42)35-49/h1-41H
InChIKeyJEFZYUYJRCQZMD-UHFFFAOYSA-N
MW908.07 g/mol
LogP17.89
Rot. Bonds8

About 2-[7-(5,6-diphenyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-5,6-diphenyl-1,3-benzoxazole

2-[7-(5,6-diphenyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-5,6-diphenyl-1,3-benzoxazole (PubChem CID 168740930) has the molecular formula C66H41N3O2 and a molecular weight of 908.07 g/mol. Its IUPAC name is 2-[7-(5,6-diphenyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-5,6-diphenyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[7-(5,6-diphenyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-5,6-diphenyl-1,3-benzoxazole
PubChem CID168740930
Molecular FormulaC66H41N3O2
Molecular Weight908.07 g/mol
Exact Mass907.32
IUPAC Name2-[7-(5,6-diphenyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-5,6-diphenyl-1,3-benzoxazole
SMILESc1ccc(-c2cc3nc(-c4ccc5c6ccc(-c7nc8cc(-c9ccccc9)c(-c9ccccc9)cc8o7)cc6n(-c6ccc(-c7ccc8ccccc8c7)cc6)c5c4)oc3cc2-c2ccccc2)cc1
InChIInChI=1S/C66H41N3O2/c1-5-16-44(17-6-1)55-38-59-63(40-57(55)46-20-9-3-10-21-46)70-65(67-59)50-29-33-53-54-34-30-51(66-68-60-39-56(45-18-7-2-8-19-45)58(41-64(60)71-66)47-22-11-4-12-23-47)37-62(54)69(61(53)36-50)52-31-27-43(28-32-52)49-26-25-42-15-13-14-24-48(42)35-49/h1-41H
InChIKeyJEFZYUYJRCQZMD-UHFFFAOYSA-N
XLogP17.89
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.07
LogP ≤ 517.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-benzo[f][1,3]benzoxazol-2-yl-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]benzo[f][1,3]benzoxazole
CID 168740952
6-tert-butyl-2-[7-(6-tert-butyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-1,3-benzoxazole
CID 168740962
2-[9-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-1,3-benzoxazole
CID 156661248
2-phenyl-5-[4-(9-phenylcarbazol-2-yl)phenyl]-1,3-benzoxazole
CID 126702335
2-(4-carbazol-9-ylphenyl)-6-phenyl-1,3-benzoxazole
CID 59228217
2-[6-(1,3-benzoxazol-2-yl)-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155366571
2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3-benzoxazole
CID 137473397
2-[4-[3-(6-naphthalen-2-ylnaphthalen-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 177074698
2-[9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-1,3-benzoxazole
CID 156661257
2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole
CID 59445214
5-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzoxazole
CID 170681699
9-[9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole
CID 146334377

Frequently Asked Questions

What is the IUPAC name of 2-[7-(5,6-diphenyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-5,6-diphenyl-1,3-benzoxazole?
The IUPAC name of 2-[7-(5,6-diphenyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-5,6-diphenyl-1,3-benzoxazole (CID 168740930) is 2-[7-(5,6-diphenyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-5,6-diphenyl-1,3-benzoxazole.
What is the SMILES notation for 2-[7-(5,6-diphenyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-5,6-diphenyl-1,3-benzoxazole?
The canonical SMILES for 2-[7-(5,6-diphenyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-5,6-diphenyl-1,3-benzoxazole is c1ccc(-c2cc3nc(-c4ccc5c6ccc(-c7nc8cc(-c9ccccc9)c(-c9ccccc9)cc8o7)cc6n(-c6ccc(-c7ccc8ccccc8c7)cc6)c5c4)oc3cc2-c2ccccc2)cc1.
What is the InChIKey of 2-[7-(5,6-diphenyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-5,6-diphenyl-1,3-benzoxazole?
The InChIKey is JEFZYUYJRCQZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41N3O2/c1-5-16-44(17-6-1)55-38-59-63(40-57(55)46-20-9-3-10-21-46)70-65(67-59)50-29-33-53-54-34-30-51(66-68-60-39-56(45-18-7-2-8-19-45)58(41-64(60)71-66)47-22-11-4-12-23-47)37-62(54)69(61(53)36-50)52-31-27-43(28-32-52)49-26-25-42-15-13-14-24-48(42)35-49/h1-41H.
What are the key properties of 2-[7-(5,6-diphenyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-5,6-diphenyl-1,3-benzoxazole?
2-[7-(5,6-diphenyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-5,6-diphenyl-1,3-benzoxazole has a molecular weight of 908.07 g/mol, XLogP of 17.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5,6-diphenyl-1,3-benzoxazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]-5,6-diphenyl-1,3-benzoxazole is sourced from PubChem (CID 168740930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).