7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine

C46H28N6O2 — CID 170404811

IUPAC7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
SMILESc1ccc2nn(-c3ccc4c(ccc5cc(N(c6ccc(-c7nc8ccccc8o7)cc6)c6ccc(-c7nc8ccccc8o7)cc6)ccc54)c3)nc2c1
InChIInChI=1S/C46H28N6O2/c1-2-8-40-39(7-1)49-52(50-40)36-24-26-38-32(28-36)14-13-31-27-35(23-25-37(31)38)51(33-19-15-29(16-20-33)45-47-41-9-3-5-11-43(41)53-45)34-21-17-30(18-22-34)46-48-42-10-4-6-12-44(42)54-46/h1-28H
InChIKeyPEBXBXFQDMITFN-UHFFFAOYSA-N
MW696.77 g/mol
LogP11.81
Rot. Bonds6

About 7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine

7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine (PubChem CID 170404811) has the molecular formula C46H28N6O2 and a molecular weight of 696.77 g/mol. Its IUPAC name is 7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine.

Molecular Properties

Compound Name7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
PubChem CID170404811
Molecular FormulaC46H28N6O2
Molecular Weight696.77 g/mol
Exact Mass696.23
IUPAC Name7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
SMILESc1ccc2nn(-c3ccc4c(ccc5cc(N(c6ccc(-c7nc8ccccc8o7)cc6)c6ccc(-c7nc8ccccc8o7)cc6)ccc54)c3)nc2c1
InChIInChI=1S/C46H28N6O2/c1-2-8-40-39(7-1)49-52(50-40)36-24-26-38-32(28-36)14-13-31-27-35(23-25-37(31)38)51(33-19-15-29(16-20-33)45-47-41-9-3-5-11-43(41)53-45)34-21-17-30(18-22-34)46-48-42-10-4-6-12-44(42)54-46/h1-28H
InChIKeyPEBXBXFQDMITFN-UHFFFAOYSA-N
XLogP11.81
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.77
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
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
6-([1]benzofuro[3,2-b]quinoxalin-3-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-2-amine
CID 168765740
N-[4-(4-anthracen-2-ylphenyl)phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 165150218
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,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
9-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9-[4-(1,3-benzoxazol-2-yl)phenyl]carbazol-3-yl]-N-phenylcarbazol-3-amine
CID 126585578
N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
CID 170404598
N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-N-naphthalen-2-ylanthracen-1-amine
CID 165150263
N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline
CID 163542114
4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline
CID 59500916

Frequently Asked Questions

What is the IUPAC name of 7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine?
The IUPAC name of 7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine (CID 170404811) is 7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine.
What is the SMILES notation for 7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine?
The canonical SMILES for 7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine is c1ccc2nn(-c3ccc4c(ccc5cc(N(c6ccc(-c7nc8ccccc8o7)cc6)c6ccc(-c7nc8ccccc8o7)cc6)ccc54)c3)nc2c1.
What is the InChIKey of 7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine?
The InChIKey is PEBXBXFQDMITFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6O2/c1-2-8-40-39(7-1)49-52(50-40)36-24-26-38-32(28-36)14-13-31-27-35(23-25-37(31)38)51(33-19-15-29(16-20-33)45-47-41-9-3-5-11-43(41)53-45)34-21-17-30(18-22-34)46-48-42-10-4-6-12-44(42)54-46/h1-28H.
What are the key properties of 7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine?
7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine has a molecular weight of 696.77 g/mol, XLogP of 11.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine is sourced from PubChem (CID 170404811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).