7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine

C63H41N3O2 — CID 171736391

IUPAC7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc4c(ccc5cc(N(c6ccc(-c7ccccc7)cc6)c6ccc7oc8ccccc8c7c6)ccc54)c3)cc2)cc1
InChIInChI=1S/C63H41N3O2/c1-3-11-42(12-4-1)44-21-27-49(28-22-44)65(50-31-25-46(26-32-50)63-64-59-16-8-10-18-62(59)68-63)52-33-36-55-47(39-52)19-20-48-40-53(34-37-56(48)55)66(51-29-23-45(24-30-51)43-13-5-2-6-14-43)54-35-38-61-58(41-54)57-15-7-9-17-60(57)67-61/h1-41H
InChIKeyNCKLMQBBHTVJLA-UHFFFAOYSA-N
MW872.04 g/mol
LogP17.97
Rot. Bonds9

About 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine

7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine (PubChem CID 171736391) has the molecular formula C63H41N3O2 and a molecular weight of 872.04 g/mol. Its IUPAC name is 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine.

Molecular Properties

Compound Name7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
PubChem CID171736391
Molecular FormulaC63H41N3O2
Molecular Weight872.04 g/mol
Exact Mass871.32
IUPAC Name7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc4c(ccc5cc(N(c6ccc(-c7ccccc7)cc6)c6ccc7oc8ccccc8c7c6)ccc54)c3)cc2)cc1
InChIInChI=1S/C63H41N3O2/c1-3-11-42(12-4-1)44-21-27-49(28-22-44)65(50-31-25-46(26-32-50)63-64-59-16-8-10-18-62(59)68-63)52-33-36-55-47(39-52)19-20-48-40-53(34-37-56(48)55)66(51-29-23-45(24-30-51)43-13-5-2-6-14-43)54-35-38-61-58(41-54)57-15-7-9-17-60(57)67-61/h1-41H
InChIKeyNCKLMQBBHTVJLA-UHFFFAOYSA-N
XLogP17.97
TPSA45.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.04
LogP ≤ 517.97
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

7-N-dibenzofuran-2-yl-2-N,7-N-bis(4-fluorophenyl)-2-N-(2-phenyl-1,3-benzoxazol-6-yl)phenanthrene-2,7-diamine
CID 171736374
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 155402825
7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-dipyridin-2-ylphenanthrene-2,7-diamine
CID 171736345
N-dibenzofuran-2-yl-N-phenanthren-2-yl-2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 169053168
N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 175613470
N-dibenzofuran-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-8-amine
CID 167124585
N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167123128
N-[4-[8-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline
CID 171754673
N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167124652
N-(4-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 177119768
N-dibenzofuran-2-yl-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 168742999
N,N-bis[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]dibenzofuran-3-amine
CID 170716713

Frequently Asked Questions

What is the IUPAC name of 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine?
The IUPAC name of 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine (CID 171736391) is 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine.
What is the SMILES notation for 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine?
The canonical SMILES for 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine is c1ccc(-c2ccc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc4c(ccc5cc(N(c6ccc(-c7ccccc7)cc6)c6ccc7oc8ccccc8c7c6)ccc54)c3)cc2)cc1.
What is the InChIKey of 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine?
The InChIKey is NCKLMQBBHTVJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N3O2/c1-3-11-42(12-4-1)44-21-27-49(28-22-44)65(50-31-25-46(26-32-50)63-64-59-16-8-10-18-62(59)68-63)52-33-36-55-47(39-52)19-20-48-40-53(34-37-56(48)55)66(51-29-23-45(24-30-51)43-13-5-2-6-14-43)54-35-38-61-58(41-54)57-15-7-9-17-60(57)67-61/h1-41H.
What are the key properties of 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine?
7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine has a molecular weight of 872.04 g/mol, XLogP of 17.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine is sourced from PubChem (CID 171736391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).