N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine

C51H32N4O — CID 170404598

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
SMILESc1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7nc8ccccc8o7)cc6)c6ccc(-c7cnnc8ccccc78)cc6)ccc54)c3)ccc2c1
InChIInChI=1S/C51H32N4O/c1-2-8-36-29-37(14-13-33(36)7-1)38-21-27-44-39(30-38)15-16-40-31-43(26-28-45(40)44)55(42-24-19-35(20-25-42)51-53-49-11-5-6-12-50(49)56-51)41-22-17-34(18-23-41)47-32-52-54-48-10-4-3-9-46(47)48/h1-32H
InChIKeyRPZUPSGAKCRLGS-UHFFFAOYSA-N
MW716.84 g/mol
LogP13.70
Rot. Bonds6

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine

N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine (PubChem CID 170404598) has the molecular formula C51H32N4O and a molecular weight of 716.84 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
PubChem CID170404598
Molecular FormulaC51H32N4O
Molecular Weight716.84 g/mol
Exact Mass716.26
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
SMILESc1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7nc8ccccc8o7)cc6)c6ccc(-c7cnnc8ccccc78)cc6)ccc54)c3)ccc2c1
InChIInChI=1S/C51H32N4O/c1-2-8-36-29-37(14-13-33(36)7-1)38-21-27-44-39(30-38)15-16-40-31-43(26-28-45(40)44)55(42-24-19-35(20-25-42)51-53-49-11-5-6-12-50(49)56-51)41-22-17-34(18-23-41)47-32-52-54-48-10-4-3-9-46(47)48/h1-32H
InChIKeyRPZUPSGAKCRLGS-UHFFFAOYSA-N
XLogP13.70
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 513.70
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

N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 155402825
N-[4-(4-anthracen-2-ylphenyl)phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 165150218
6-([1]benzofuro[3,2-b]quinoxalin-3-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-2-amine
CID 168765740
6-naphthalen-2-yl-N,N-bis(4-naphtho[2,1-f][1,3]benzoxazol-9-ylphenyl)naphthalen-2-amine
CID 164939320
N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-N-naphthalen-2-ylanthracen-1-amine
CID 165150263
N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-isoquinolin-3-ylphenanthren-2-amine
CID 170404773
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
N-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-naphthalen-1-ylanilino]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-1-amine;N-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-naphthalen-2-ylanilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-2-amine;4-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-[4-(N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 159976801
N-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
CID 164939222
7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 170404811
4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline
CID 165150291
7-[4-[4-(1,3-benzoxazol-2-yl)-N-naphthalen-2-ylanilino]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-N-naphthalen-2-ylfluoren-2-amine
CID 155473486

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine (CID 170404598) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine is c1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7nc8ccccc8o7)cc6)c6ccc(-c7cnnc8ccccc78)cc6)ccc54)c3)ccc2c1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?
The InChIKey is RPZUPSGAKCRLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4O/c1-2-8-36-29-37(14-13-33(36)7-1)38-21-27-44-39(30-38)15-16-40-31-43(26-28-45(40)44)55(42-24-19-35(20-25-42)51-53-49-11-5-6-12-50(49)56-51)41-22-17-34(18-23-41)47-32-52-54-48-10-4-3-9-46(47)48/h1-32H.
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine has a molecular weight of 716.84 g/mol, XLogP of 13.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine is sourced from PubChem (CID 170404598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).