1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine

C69H48N4O — CID 171417037

IUPAC1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine
SMILESc1ccc(-c2nc3ccc4ccc5ccc(N(c6cccc(N(c7ccccc7)c7ccc(N(c8ccccc8)c8ccccc8)cc7)c6)c6ccccc6-c6ccccc6-c6ccccc6)cc5c4c3o2)cc1
InChIInChI=1S/C69H48N4O/c1-6-21-49(22-7-1)61-33-16-17-34-62(61)63-35-18-19-36-66(63)73(60-41-39-50-37-38-51-40-46-65-68(67(51)64(50)48-60)74-69(70-65)52-23-8-2-9-24-52)59-32-20-31-58(47-59)72(55-29-14-5-15-30-55)57-44-42-56(43-45-57)71(53-25-10-3-11-26-53)54-27-12-4-13-28-54/h1-48H
InChIKeyYHJSSKYMUPUNOV-UHFFFAOYSA-N
MW949.17 g/mol
LogP19.54
Rot. Bonds12

About 1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine

1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine (PubChem CID 171417037) has the molecular formula C69H48N4O and a molecular weight of 949.17 g/mol. Its IUPAC name is 1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine
PubChem CID171417037
Molecular FormulaC69H48N4O
Molecular Weight949.17 g/mol
Exact Mass948.38
IUPAC Name1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine
SMILESc1ccc(-c2nc3ccc4ccc5ccc(N(c6cccc(N(c7ccccc7)c7ccc(N(c8ccccc8)c8ccccc8)cc7)c6)c6ccccc6-c6ccccc6-c6ccccc6)cc5c4c3o2)cc1
InChIInChI=1S/C69H48N4O/c1-6-21-49(22-7-1)61-33-16-17-34-62(61)63-35-18-19-36-66(63)73(60-41-39-50-37-38-51-40-46-65-68(67(51)64(50)48-60)74-69(70-65)52-23-8-2-9-24-52)59-32-20-31-58(47-59)72(55-29-14-5-15-30-55)57-44-42-56(43-45-57)71(53-25-10-3-11-26-53)54-27-12-4-13-28-54/h1-48H
InChIKeyYHJSSKYMUPUNOV-UHFFFAOYSA-N
XLogP19.54
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.17
LogP ≤ 519.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-[3-(N-naphthalen-1-ylanilino)phenyl]-1-N,3-N-diphenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine
CID 171417056
2,7-diphenyl-N-(4-phenylphenyl)-N-[2-(2-phenylphenyl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 177112808
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine
CID 171416971
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
1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3,5-triamine
CID 171417112
CID 168744150
CID 168744150
3-N-naphthalen-2-yl-1-N,1-N-diphenyl-3-N-[3-(N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)anilino)phenyl]benzene-1,3-diamine
CID 171417102
CID 168744162
CID 168744162
N-dibenzofuran-1-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 155473792
N-(2-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 174319667
N-dibenzofuran-1-yl-N,2,7-triphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 177112795
N-(3-dibenzofuran-1-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-8-amine
CID 174323928

Frequently Asked Questions

What is the IUPAC name of 1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine (CID 171417037) is 1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine is c1ccc(-c2nc3ccc4ccc5ccc(N(c6cccc(N(c7ccccc7)c7ccc(N(c8ccccc8)c8ccccc8)cc7)c6)c6ccccc6-c6ccccc6-c6ccccc6)cc5c4c3o2)cc1.
What is the InChIKey of 1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine?
The InChIKey is YHJSSKYMUPUNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H48N4O/c1-6-21-49(22-7-1)61-33-16-17-34-62(61)63-35-18-19-36-66(63)73(60-41-39-50-37-38-51-40-46-65-68(67(51)64(50)48-60)74-69(70-65)52-23-8-2-9-24-52)59-32-20-31-58(47-59)72(55-29-14-5-15-30-55)57-44-42-56(43-45-57)71(53-25-10-3-11-26-53)54-27-12-4-13-28-54/h1-48H.
What are the key properties of 1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine?
1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine has a molecular weight of 949.17 g/mol, XLogP of 19.54, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 171417037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).