N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N-chrysen-3-ylpyridin-2-amine

C42H25N3O2 — CID 177081249

IUPACN-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N-chrysen-3-ylpyridin-2-amine
SMILESc1ccc(N(c2ccc3c(c2)oc2cccc(-c4nc5ccccc5o4)c23)c2ccc3ccc4c5ccccc5ccc4c3c2)nc1
InChIInChI=1S/C42H25N3O2/c1-2-9-30-26(8-1)16-21-32-31(30)20-17-27-15-18-28(24-35(27)32)45(40-14-5-6-23-43-40)29-19-22-33-39(25-29)46-38-13-7-10-34(41(33)38)42-44-36-11-3-4-12-37(36)47-42/h1-25H
InChIKeyBSMSBTBAEMDRRI-UHFFFAOYSA-N
MW603.68 g/mol
LogP11.72
Rot. Bonds4

About N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N-chrysen-3-ylpyridin-2-amine

N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N-chrysen-3-ylpyridin-2-amine (PubChem CID 177081249) has the molecular formula C42H25N3O2 and a molecular weight of 603.68 g/mol. Its IUPAC name is N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N-chrysen-3-ylpyridin-2-amine.

Molecular Properties

Compound NameN-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N-chrysen-3-ylpyridin-2-amine
PubChem CID177081249
Molecular FormulaC42H25N3O2
Molecular Weight603.68 g/mol
Exact Mass603.19
IUPAC NameN-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N-chrysen-3-ylpyridin-2-amine
SMILESc1ccc(N(c2ccc3c(c2)oc2cccc(-c4nc5ccccc5o4)c23)c2ccc3ccc4c5ccccc5ccc4c3c2)nc1
InChIInChI=1S/C42H25N3O2/c1-2-9-30-26(8-1)16-21-32-31(30)20-17-27-15-18-28(24-35(27)32)45(40-14-5-6-23-43-40)29-19-22-33-39(25-29)46-38-13-7-10-34(41(33)38)42-44-36-11-3-4-12-37(36)47-42/h1-25H
InChIKeyBSMSBTBAEMDRRI-UHFFFAOYSA-N
XLogP11.72
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 511.72
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

9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine
CID 177081356
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-3-yl-N-(8-phenylnaphthalen-2-yl)dibenzofuran-3-amine
CID 177081939
9-(1,3-benzoxazol-2-yl)-N-naphtho[1,2-b][1]benzofuran-9-yl-N-phenyl-[1]benzofuro[3,2-c]pyridin-3-amine
CID 177082033
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-2-yl-N-dibenzofuran-3-yldibenzofuran-2-amine
CID 177082383
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
9-(1,3-benzoxazol-2-yl)-N-naphtho[1,2-b][1]benzofuran-8-yl-N-phenyl-[1]benzofuro[3,2-c]pyridin-3-amine
CID 177081834
9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine
CID 177082408
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-1-yl-N-(6-naphthalen-2-ylnaphthalen-2-yl)dibenzofuran-3-amine
CID 177081350
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-naphthalen-1-yldibenzofuran-3-amine
CID 177081610
N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-9-naphthalen-2-yl-N-phenyldibenzofuran-2-amine
CID 177082233
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-2-yl-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 177082020
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-2-yl-N-naphthalen-1-yldibenzofuran-2-amine
CID 177081884

Frequently Asked Questions

What is the IUPAC name of N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N-chrysen-3-ylpyridin-2-amine?
The IUPAC name of N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N-chrysen-3-ylpyridin-2-amine (CID 177081249) is N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N-chrysen-3-ylpyridin-2-amine.
What is the SMILES notation for N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N-chrysen-3-ylpyridin-2-amine?
The canonical SMILES for N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N-chrysen-3-ylpyridin-2-amine is c1ccc(N(c2ccc3c(c2)oc2cccc(-c4nc5ccccc5o4)c23)c2ccc3ccc4c5ccccc5ccc4c3c2)nc1.
What is the InChIKey of N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N-chrysen-3-ylpyridin-2-amine?
The InChIKey is BSMSBTBAEMDRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3O2/c1-2-9-30-26(8-1)16-21-32-31(30)20-17-27-15-18-28(24-35(27)32)45(40-14-5-6-23-43-40)29-19-22-33-39(25-29)46-38-13-7-10-34(41(33)38)42-44-36-11-3-4-12-37(36)47-42/h1-25H.
What are the key properties of N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N-chrysen-3-ylpyridin-2-amine?
N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N-chrysen-3-ylpyridin-2-amine has a molecular weight of 603.68 g/mol, XLogP of 11.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N-chrysen-3-ylpyridin-2-amine is sourced from PubChem (CID 177081249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).