N-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine

C47H28F3N3O2 — CID 164939348

IUPACN-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
SMILES[2H]c1c(N(c2ccc3nc(-c4ccccc4)oc3c2)c2ccc3nc(-c4ccccc4)oc3c2)c([2H])c2c([2H])c([2H])c(-c3ccc4cc(C(F)(F)F)ccc4c3)c([2H])c2c1[2H]
InChIInChI=1S/C47H28F3N3O2/c48-47(49,50)37-17-15-33-23-31(11-13-35(33)25-37)32-12-14-36-26-38(18-16-34(36)24-32)53(39-19-21-41-43(27-39)54-45(51-41)29-7-3-1-4-8-29)40-20-22-42-44(28-40)55-46(52-42)30-9-5-2-6-10-30/h1-28H/i12D,14D,16D,18D,24D,26D
InChIKeyLYJNHALNQWWRGT-CZNNFCDSSA-N
MW729.79 g/mol
LogP13.77
Rot. Bonds6

About N-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine

N-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine (PubChem CID 164939348) has the molecular formula C47H28F3N3O2 and a molecular weight of 729.79 g/mol. Its IUPAC name is N-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound NameN-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
PubChem CID164939348
Molecular FormulaC47H28F3N3O2
Molecular Weight729.79 g/mol
Exact Mass729.25
IUPAC NameN-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
SMILES[2H]c1c(N(c2ccc3nc(-c4ccccc4)oc3c2)c2ccc3nc(-c4ccccc4)oc3c2)c([2H])c2c([2H])c([2H])c(-c3ccc4cc(C(F)(F)F)ccc4c3)c([2H])c2c1[2H]
InChIInChI=1S/C47H28F3N3O2/c48-47(49,50)37-17-15-33-23-31(11-13-35(33)25-37)32-12-14-36-26-38(18-16-34(36)24-32)53(39-19-21-41-43(27-39)54-45(51-41)29-7-3-1-4-8-29)40-20-22-42-44(28-40)55-46(52-42)30-9-5-2-6-10-30/h1-28H/i12D,14D,16D,18D,24D,26D
InChIKeyLYJNHALNQWWRGT-CZNNFCDSSA-N
XLogP13.77
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.79
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine with MolForge

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Related Compounds

N-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
CID 164939222
2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[4-(2-phenyl-1,3-benzoxazol-5-yl)phenyl]-1,3-benzoxazol-6-amine
CID 163575240
N,N-bis(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-6-naphthalen-2-ylnaphthalen-2-amine;N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-amine;6-naphthalen-2-yl-N,N-bis(4-naphtho[2,3-f][1,3]benzoxazol-2-ylphenyl)naphthalen-2-amine
CID 167635971
N-(3,4-diphenylphenyl)-2-[4-(N-(3,4-diphenylphenyl)anilino)phenyl]-N-phenyl-1,3-benzoxazol-6-amine
CID 158680796
6-anthracen-2-yl-1,3,4,5,7,8-hexadeuterio-N,N-bis[4-(1,3,4-oxadiazol-2-yl)phenyl]naphthalen-2-amine
CID 164939355
N,N-bis[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]dibenzofuran-3-amine
CID 170716713
6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile
CID 164711065
N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-2-phenyl-1,3-benzoxazol-6-amine
CID 168731607
N-[4-(4-anthracen-2-ylphenyl)phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 165150218
2-phenyl-6-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,3-benzoxazole
CID 153310091
6-naphthalen-2-yl-N,N-bis(4-naphtho[2,1-f][1,3]benzoxazol-9-ylphenyl)naphthalen-2-amine
CID 164939320
N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-deuterio-6-naphthalen-2-yl-N-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-amine;N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-deuterio-N-(6-naphthalen-2-ylnaphthalen-2-yl)-6-phenanthren-2-ylnaphthalen-2-amine;N-[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-N-(6-naphthalen-2-ylnaphthalen-2-yl)fluoren-2-amine;N-[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-N-(1,4,5,8-tetradeuterio-6-phenanthren-2-ylnaphthalen-2-yl)fluoren-2-amine;N-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,4,5,7,8-hexadeuterio-6-phenanthren-2-yl-N-(6-phenanthren-2-ylnaphthalen-2-yl)naphthalen-2-amine;N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(6-naphthalen-2-ylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 167539425

Frequently Asked Questions

What is the IUPAC name of N-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine?
The IUPAC name of N-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine (CID 164939348) is N-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for N-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine?
The canonical SMILES for N-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine is [2H]c1c(N(c2ccc3nc(-c4ccccc4)oc3c2)c2ccc3nc(-c4ccccc4)oc3c2)c([2H])c2c([2H])c([2H])c(-c3ccc4cc(C(F)(F)F)ccc4c3)c([2H])c2c1[2H].
What is the InChIKey of N-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine?
The InChIKey is LYJNHALNQWWRGT-CZNNFCDSSA-N. The full InChI is InChI=1S/C47H28F3N3O2/c48-47(49,50)37-17-15-33-23-31(11-13-35(33)25-37)32-12-14-36-26-38(18-16-34(36)24-32)53(39-19-21-41-43(27-39)54-45(51-41)29-7-3-1-4-8-29)40-20-22-42-44(28-40)55-46(52-42)30-9-5-2-6-10-30/h1-28H/i12D,14D,16D,18D,24D,26D.
What are the key properties of N-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine?
N-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine has a molecular weight of 729.79 g/mol, XLogP of 13.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 164939348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).