9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-4-yl-N-phenyldibenzofuran-3-amine

C45H26N2O2S — CID 177082084

IUPAC9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-4-yl-N-phenyldibenzofuran-3-amine
SMILESc1ccc(N(c2ccc3c(c2)oc2cccc(-c4nc5cc6ccccc6cc5o4)c23)c2cccc3c2sc2cc4ccccc4cc23)cc1
InChIInChI=1S/C45H26N2O2S/c1-2-14-31(15-3-1)47(38-18-8-16-33-36-22-27-10-4-7-13-30(27)25-42(36)50-44(33)38)32-20-21-34-40(26-32)48-39-19-9-17-35(43(34)39)45-46-37-23-28-11-5-6-12-29(28)24-41(37)49-45/h1-26H
InChIKeyFMHZLEOQWZAVQA-UHFFFAOYSA-N
MW658.78 g/mol
LogP13.54
Rot. Bonds4

About 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-4-yl-N-phenyldibenzofuran-3-amine

9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-4-yl-N-phenyldibenzofuran-3-amine (PubChem CID 177082084) has the molecular formula C45H26N2O2S and a molecular weight of 658.78 g/mol. Its IUPAC name is 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-4-yl-N-phenyldibenzofuran-3-amine.

Molecular Properties

Compound Name9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-4-yl-N-phenyldibenzofuran-3-amine
PubChem CID177082084
Molecular FormulaC45H26N2O2S
Molecular Weight658.78 g/mol
Exact Mass658.17
IUPAC Name9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-4-yl-N-phenyldibenzofuran-3-amine
SMILESc1ccc(N(c2ccc3c(c2)oc2cccc(-c4nc5cc6ccccc6cc5o4)c23)c2cccc3c2sc2cc4ccccc4cc23)cc1
InChIInChI=1S/C45H26N2O2S/c1-2-14-31(15-3-1)47(38-18-8-16-33-36-22-27-10-4-7-13-30(27)25-42(36)50-44(33)38)32-20-21-34-40(26-32)48-39-19-9-17-35(43(34)39)45-46-37-23-28-11-5-6-12-29(28)24-41(37)49-45/h1-26H
InChIKeyFMHZLEOQWZAVQA-UHFFFAOYSA-N
XLogP13.54
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.78
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine
CID 177081698
9-benzo[f][1,3]benzoxazol-2-yl-N-dibenzofuran-1-yl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 177081618
N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
CID 171456221
9-benzo[f][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(2-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 177081354
9-(1,3-benzoxazol-2-yl)-N,N-diphenyldibenzothiophen-4-amine
CID 171754446
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-naphthalen-1-yldibenzofuran-3-amine
CID 177081610
9-benzo[g][1,3]benzoxazol-2-yl-N-naphtho[1,2-b][1]benzothiol-9-yl-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 177081238
N-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine
CID 171456518
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
CID 171455178
9-benzo[f][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(3-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 177082281
9-benzo[g][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 177082149
N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N,9-diphenyldibenzofuran-4-amine
CID 177081811

Frequently Asked Questions

What is the IUPAC name of 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-4-yl-N-phenyldibenzofuran-3-amine?
The IUPAC name of 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-4-yl-N-phenyldibenzofuran-3-amine (CID 177082084) is 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-4-yl-N-phenyldibenzofuran-3-amine.
What is the SMILES notation for 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-4-yl-N-phenyldibenzofuran-3-amine?
The canonical SMILES for 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-4-yl-N-phenyldibenzofuran-3-amine is c1ccc(N(c2ccc3c(c2)oc2cccc(-c4nc5cc6ccccc6cc5o4)c23)c2cccc3c2sc2cc4ccccc4cc23)cc1.
What is the InChIKey of 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-4-yl-N-phenyldibenzofuran-3-amine?
The InChIKey is FMHZLEOQWZAVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N2O2S/c1-2-14-31(15-3-1)47(38-18-8-16-33-36-22-27-10-4-7-13-30(27)25-42(36)50-44(33)38)32-20-21-34-40(26-32)48-39-19-9-17-35(43(34)39)45-46-37-23-28-11-5-6-12-29(28)24-41(37)49-45/h1-26H.
What are the key properties of 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-4-yl-N-phenyldibenzofuran-3-amine?
9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-4-yl-N-phenyldibenzofuran-3-amine has a molecular weight of 658.78 g/mol, XLogP of 13.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-4-yl-N-phenyldibenzofuran-3-amine is sourced from PubChem (CID 177082084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).