4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline

C47H28N4O2 — CID 165150291

IUPAC4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline
SMILES[C-]#[N+]c1cc(N(c2ccc(-c3nc4ccccc4o3)cc2)c2ccc(-c3nc4ccccc4o3)cc2)ccc1-c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C47H28N4O2/c1-48-43-29-39(24-25-40(43)35-15-14-34-26-32-8-2-3-9-33(32)27-36(34)28-35)51(37-20-16-30(17-21-37)46-49-41-10-4-6-12-44(41)52-46)38-22-18-31(19-23-38)47-50-42-11-5-7-13-45(42)53-47/h2-29H
InChIKeyYHMPELFSPSLMAW-UHFFFAOYSA-N
MW680.77 g/mol
LogP13.30
Rot. Bonds6

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

4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline (PubChem CID 165150291) has the molecular formula C47H28N4O2 and a molecular weight of 680.77 g/mol. Its IUPAC name is 4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline.

Molecular Properties

Compound Name4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline
PubChem CID165150291
Molecular FormulaC47H28N4O2
Molecular Weight680.77 g/mol
Exact Mass680.22
IUPAC Name4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline
SMILES[C-]#[N+]c1cc(N(c2ccc(-c3nc4ccccc4o3)cc2)c2ccc(-c3nc4ccccc4o3)cc2)ccc1-c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C47H28N4O2/c1-48-43-29-39(24-25-40(43)35-15-14-34-26-32-8-2-3-9-33(32)27-36(34)28-35)51(37-20-16-30(17-21-37)46-49-41-10-4-6-12-44(41)52-46)38-22-18-31(19-23-38)47-50-42-11-5-7-13-45(42)53-47/h2-29H
InChIKeyYHMPELFSPSLMAW-UHFFFAOYSA-N
XLogP13.30
TPSA59.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-anthracen-2-ylphenyl)phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 165150218
N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline
CID 163542114
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 155402825
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
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
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
2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 155473406
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 142609784
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
6-([1]benzofuro[3,2-b]quinoxalin-3-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-2-amine
CID 168765740

Frequently Asked Questions

What is the IUPAC name of 4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline?
The IUPAC name of 4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline (CID 165150291) is 4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline.
What is the SMILES notation for 4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline?
The canonical SMILES for 4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline is [C-]#[N+]c1cc(N(c2ccc(-c3nc4ccccc4o3)cc2)c2ccc(-c3nc4ccccc4o3)cc2)ccc1-c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of 4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline?
The InChIKey is YHMPELFSPSLMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O2/c1-48-43-29-39(24-25-40(43)35-15-14-34-26-32-8-2-3-9-33(32)27-36(34)28-35)51(37-20-16-30(17-21-37)46-49-41-10-4-6-12-44(41)52-46)38-22-18-31(19-23-38)47-50-42-11-5-7-13-45(42)53-47/h2-29H.
What are the key properties of 4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline?
4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline has a molecular weight of 680.77 g/mol, XLogP of 13.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline is sourced from PubChem (CID 165150291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).