2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole

C63H40N2O — CID 59227953

IUPAC2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2c(-c3ccc(-c4ccc5c(c4)c4cc(-c6ccc(-c7cccc8ccccc78)cc6)ccc4n5-c4ccc(-c5ccc(-c6nc7ccccc7o6)cc5)cc4)cc3)cccc2c1
InChIInChI=1S/C63H40N2O/c1-3-13-53-45(9-1)11-7-15-55(53)47-25-19-43(20-26-47)50-33-37-60-57(39-50)58-40-51(44-21-27-48(28-22-44)56-16-8-12-46-10-2-4-14-54(46)56)34-38-61(58)65(60)52-35-31-42(32-36-52)41-23-29-49(30-24-41)63-64-59-17-5-6-18-62(59)66-63/h1-40H
InChIKeyXZZINFMSFPGOHO-UHFFFAOYSA-N
MW841.03 g/mol
LogP17.23
Rot. Bonds7

About 2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole

2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 59227953) has the molecular formula C63H40N2O and a molecular weight of 841.03 g/mol. Its IUPAC name is 2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole
PubChem CID59227953
Molecular FormulaC63H40N2O
Molecular Weight841.03 g/mol
Exact Mass840.31
IUPAC Name2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2c(-c3ccc(-c4ccc5c(c4)c4cc(-c6ccc(-c7cccc8ccccc78)cc6)ccc4n5-c4ccc(-c5ccc(-c6nc7ccccc7o6)cc5)cc4)cc3)cccc2c1
InChIInChI=1S/C63H40N2O/c1-3-13-53-45(9-1)11-7-15-55(53)47-25-19-43(20-26-47)50-33-37-60-57(39-50)58-40-51(44-21-27-48(28-22-44)56-16-8-12-46-10-2-4-14-54(46)56)34-38-61(58)65(60)52-35-31-42(32-36-52)41-23-29-49(30-24-41)63-64-59-17-5-6-18-62(59)66-63/h1-40H
InChIKeyXZZINFMSFPGOHO-UHFFFAOYSA-N
XLogP17.23
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.03
LogP ≤ 517.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 59228230
2-[9-(4-naphthalen-1-ylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59227934
2-[4-[9-phenyl-6-(2-phenylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228242
2-[4-[2-[2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228285
2-[4-[3-(6-naphthalen-2-ylnaphthalen-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 177074698
2-[6-(1,3-benzoxazol-2-yl)-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155366571
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228196
2-[4-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228018
N-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-naphthalen-1-ylphenyl)-N-phenylcarbazol-3-amine;N-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-N-phenylcarbazol-3-amine;N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenyl-9-(3-phenylphenyl)carbazol-3-amine;N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 160958614
2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole
CID 59227982
2-[4-[9-(4-naphthalen-1-ylphenyl)carbazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 59500830

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole (CID 59227953) is 2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole is c1ccc2c(-c3ccc(-c4ccc5c(c4)c4cc(-c6ccc(-c7cccc8ccccc78)cc6)ccc4n5-c4ccc(-c5ccc(-c6nc7ccccc7o6)cc5)cc4)cc3)cccc2c1.
What is the InChIKey of 2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is XZZINFMSFPGOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N2O/c1-3-13-53-45(9-1)11-7-15-55(53)47-25-19-43(20-26-47)50-33-37-60-57(39-50)58-40-51(44-21-27-48(28-22-44)56-16-8-12-46-10-2-4-14-54(46)56)34-38-61(58)65(60)52-35-31-42(32-36-52)41-23-29-49(30-24-41)63-64-59-17-5-6-18-62(59)66-63/h1-40H.
What are the key properties of 2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole?
2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 841.03 g/mol, XLogP of 17.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 59227953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).