N-[4-[3-[4-(10-chloronaphtho[2,1-g][1,3]benzoxazol-2-yl)phenyl]phenyl]phenyl]-4-phenylaniline

C45H29ClN2O — CID 166965267

IUPACN-[4-[3-[4-(10-chloronaphtho[2,1-g][1,3]benzoxazol-2-yl)phenyl]phenyl]phenyl]-4-phenylaniline
SMILESClc1ccc2ccc3ccc4nc(-c5ccc(-c6cccc(-c7ccc(Nc8ccc(-c9ccccc9)cc8)cc7)c6)cc5)oc4c3c2c1
InChIInChI=1S/C45H29ClN2O/c46-38-21-15-33-11-12-34-20-26-42-44(43(34)41(33)28-38)49-45(48-42)35-13-9-31(10-14-35)36-7-4-8-37(27-36)32-18-24-40(25-19-32)47-39-22-16-30(17-23-39)29-5-2-1-3-6-29/h1-28,47H
InChIKeyJQDLCQKQXFPTPF-UHFFFAOYSA-N
MW649.19 g/mol
LogP13.20
Rot. Bonds6

About N-[4-[3-[4-(10-chloronaphtho[2,1-g][1,3]benzoxazol-2-yl)phenyl]phenyl]phenyl]-4-phenylaniline

N-[4-[3-[4-(10-chloronaphtho[2,1-g][1,3]benzoxazol-2-yl)phenyl]phenyl]phenyl]-4-phenylaniline (PubChem CID 166965267) has the molecular formula C45H29ClN2O and a molecular weight of 649.19 g/mol. Its IUPAC name is N-[4-[3-[4-(10-chloronaphtho[2,1-g][1,3]benzoxazol-2-yl)phenyl]phenyl]phenyl]-4-phenylaniline.

Molecular Properties

Compound NameN-[4-[3-[4-(10-chloronaphtho[2,1-g][1,3]benzoxazol-2-yl)phenyl]phenyl]phenyl]-4-phenylaniline
PubChem CID166965267
Molecular FormulaC45H29ClN2O
Molecular Weight649.19 g/mol
Exact Mass648.20
IUPAC NameN-[4-[3-[4-(10-chloronaphtho[2,1-g][1,3]benzoxazol-2-yl)phenyl]phenyl]phenyl]-4-phenylaniline
SMILESClc1ccc2ccc3ccc4nc(-c5ccc(-c6cccc(-c7ccc(Nc8ccc(-c9ccccc9)cc8)cc7)c6)cc5)oc4c3c2c1
InChIInChI=1S/C45H29ClN2O/c46-38-21-15-33-11-12-34-20-26-42-44(43(34)41(33)28-38)49-45(48-42)35-13-9-31(10-14-35)36-7-4-8-37(27-36)32-18-24-40(25-19-32)47-39-22-16-30(17-23-39)29-5-2-1-3-6-29/h1-28,47H
InChIKeyJQDLCQKQXFPTPF-UHFFFAOYSA-N
XLogP13.20
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.19
LogP ≤ 513.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-10-[2-(2-phenylphenyl)phenyl]naphtho[2,1-g][1,3]benzoxazole;2-phenyl-10-[3-(3-phenylphenyl)phenyl]naphtho[2,1-g][1,3]benzoxazole;2-phenyl-10-[4-(3-phenylphenyl)phenyl]naphtho[2,1-g][1,3]benzoxazole;2-phenyl-10-[4-(4-phenylphenyl)phenyl]naphtho[2,1-g][1,3]benzoxazole
CID 161086065
2-phenyl-10-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole
CID 164758486
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole
CID 134365347
2-phenyl-9-(10-phenylanthracen-9-yl)naphtho[2,1-g][1,3]benzoxazole;2-phenyl-10-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole;2-phenyl-10-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole
CID 164955263
10-(3-benzo[c]phenanthren-5-ylphenyl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole
CID 146330210
N,4-diphenyl-N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]aniline
CID 154030880
2-phenyl-10-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole
CID 164840444
2-phenyl-10-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole
CID 164747987
1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine
CID 171417058
18-(5-chloronaphthalen-1-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631270
10-chloro-2-phenylnaphtho[2,1-g][1,3]benzoxazole;N-dibenzofuran-3-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine;3-[(4-phenylphenyl)methyl]dibenzofuran
CID 163756617
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 155473984

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(10-chloronaphtho[2,1-g][1,3]benzoxazol-2-yl)phenyl]phenyl]phenyl]-4-phenylaniline?
The IUPAC name of N-[4-[3-[4-(10-chloronaphtho[2,1-g][1,3]benzoxazol-2-yl)phenyl]phenyl]phenyl]-4-phenylaniline (CID 166965267) is N-[4-[3-[4-(10-chloronaphtho[2,1-g][1,3]benzoxazol-2-yl)phenyl]phenyl]phenyl]-4-phenylaniline.
What is the SMILES notation for N-[4-[3-[4-(10-chloronaphtho[2,1-g][1,3]benzoxazol-2-yl)phenyl]phenyl]phenyl]-4-phenylaniline?
The canonical SMILES for N-[4-[3-[4-(10-chloronaphtho[2,1-g][1,3]benzoxazol-2-yl)phenyl]phenyl]phenyl]-4-phenylaniline is Clc1ccc2ccc3ccc4nc(-c5ccc(-c6cccc(-c7ccc(Nc8ccc(-c9ccccc9)cc8)cc7)c6)cc5)oc4c3c2c1.
What is the InChIKey of N-[4-[3-[4-(10-chloronaphtho[2,1-g][1,3]benzoxazol-2-yl)phenyl]phenyl]phenyl]-4-phenylaniline?
The InChIKey is JQDLCQKQXFPTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29ClN2O/c46-38-21-15-33-11-12-34-20-26-42-44(43(34)41(33)28-38)49-45(48-42)35-13-9-31(10-14-35)36-7-4-8-37(27-36)32-18-24-40(25-19-32)47-39-22-16-30(17-23-39)29-5-2-1-3-6-29/h1-28,47H.
What are the key properties of N-[4-[3-[4-(10-chloronaphtho[2,1-g][1,3]benzoxazol-2-yl)phenyl]phenyl]phenyl]-4-phenylaniline?
N-[4-[3-[4-(10-chloronaphtho[2,1-g][1,3]benzoxazol-2-yl)phenyl]phenyl]phenyl]-4-phenylaniline has a molecular weight of 649.19 g/mol, XLogP of 13.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(10-chloronaphtho[2,1-g][1,3]benzoxazol-2-yl)phenyl]phenyl]phenyl]-4-phenylaniline is sourced from PubChem (CID 166965267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).