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

C40H25N3O2 — CID 155402825

IUPACN,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
SMILESc1ccc2c(c1)ccc1cc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc(-c4nc5ccccc5o4)cc3)ccc12
InChIInChI=1S/C40H25N3O2/c1-2-8-33-26(7-1)13-14-29-25-32(23-24-34(29)33)43(30-19-15-27(16-20-30)39-41-35-9-3-5-11-37(35)44-39)31-21-17-28(18-22-31)40-42-36-10-4-6-12-38(36)45-40/h1-25H
InChIKeyDUPTYZHCGJLLCC-UHFFFAOYSA-N
MW579.66 g/mol
LogP11.08
Rot. Bonds5

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

N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine (PubChem CID 155402825) has the molecular formula C40H25N3O2 and a molecular weight of 579.66 g/mol. Its IUPAC name is N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine.

Molecular Properties

Compound NameN,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
PubChem CID155402825
Molecular FormulaC40H25N3O2
Molecular Weight579.66 g/mol
Exact Mass579.19
IUPAC NameN,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
SMILESc1ccc2c(c1)ccc1cc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc(-c4nc5ccccc5o4)cc3)ccc12
InChIInChI=1S/C40H25N3O2/c1-2-8-33-26(7-1)13-14-29-25-32(23-24-34(29)33)43(30-19-15-27(16-20-30)39-41-35-9-3-5-11-37(35)44-39)31-21-17-28(18-22-31)40-42-36-10-4-6-12-38(36)45-40/h1-25H
InChIKeyDUPTYZHCGJLLCC-UHFFFAOYSA-N
XLogP11.08
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 511.08
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-[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
7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 170404811
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-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-cinnolin-4-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
CID 170404598
N-[4-(4-anthracen-2-ylphenyl)phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 165150218
6-naphthalen-2-yl-N,N-bis(4-naphtho[2,1-f][1,3]benzoxazol-9-ylphenyl)naphthalen-2-amine
CID 164939320
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,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline
CID 163542114
N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-N-naphthalen-2-ylanthracen-1-amine
CID 165150263
4-N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59500994
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-(6-phenanthren-3-ylnaphthalen-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
CID 164939222

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine?
The IUPAC name of N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine (CID 155402825) is N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine.
What is the SMILES notation for N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine?
The canonical SMILES for N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine is c1ccc2c(c1)ccc1cc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc(-c4nc5ccccc5o4)cc3)ccc12.
What is the InChIKey of N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine?
The InChIKey is DUPTYZHCGJLLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3O2/c1-2-8-33-26(7-1)13-14-29-25-32(23-24-34(29)33)43(30-19-15-27(16-20-30)39-41-35-9-3-5-11-37(35)44-39)31-21-17-28(18-22-31)40-42-36-10-4-6-12-38(36)45-40/h1-25H.
What are the key properties of N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine?
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine has a molecular weight of 579.66 g/mol, XLogP of 11.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine is sourced from PubChem (CID 155402825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).