N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-2-amine

C43H28N2O3 — CID 167123705

IUPACN-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-2-amine
SMILESC1=CCCC(N(c2ccc(-c3ccc4oc5ccc6nc(-c7ccccc7)oc6c5c4c3)cc2)c2ccc3oc4ccccc4c3c2)=C1
InChIInChI=1S/C43H28N2O3/c1-3-9-28(10-4-1)43-44-36-21-24-40-41(42(36)48-43)35-25-29(17-22-39(35)47-40)27-15-18-31(19-16-27)45(30-11-5-2-6-12-30)32-20-23-38-34(26-32)33-13-7-8-14-37(33)46-38/h1-5,7-11,13-26H,6,12H2
InChIKeyHQRRXTDDTKMDGA-UHFFFAOYSA-N
MW620.71 g/mol
LogP12.33
Rot. Bonds5

About N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-2-amine

N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-2-amine (PubChem CID 167123705) has the molecular formula C43H28N2O3 and a molecular weight of 620.71 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-2-amine.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-2-amine
PubChem CID167123705
Molecular FormulaC43H28N2O3
Molecular Weight620.71 g/mol
Exact Mass620.21
IUPAC NameN-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-2-amine
SMILESC1=CCCC(N(c2ccc(-c3ccc4oc5ccc6nc(-c7ccccc7)oc6c5c4c3)cc2)c2ccc3oc4ccccc4c3c2)=C1
InChIInChI=1S/C43H28N2O3/c1-3-9-28(10-4-1)43-44-36-21-24-40-41(42(36)48-43)35-25-29(17-22-39(35)47-40)27-15-18-31(19-16-27)45(30-11-5-2-6-12-30)32-20-23-38-34(26-32)33-13-7-8-14-37(33)46-38/h1-5,7-11,13-26H,6,12H2
InChIKeyHQRRXTDDTKMDGA-UHFFFAOYSA-N
XLogP12.33
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine
CID 135189546
N-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 167123049
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167124553
N-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-N-dibenzofuran-2-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine
CID 167123223
N,N-di(dibenzofuran-3-yl)-2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167125004
N-(4-methylphenyl)-N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-2-amine
CID 170244607
N-(4-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 177119768
N-dibenzofuran-2-yl-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 168742999
N-cyclohexa-1,3-dien-1-yl-N-dibenzofuran-1-yl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 170395559
N-dibenzofuran-2-yl-2-phenyl-N-[3-(4-phenylphenyl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 176851647
2-phenyl-N-(4-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167122974
N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167123128

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-2-amine?
The IUPAC name of N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-2-amine (CID 167123705) is N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-2-amine.
What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-2-amine?
The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-2-amine is C1=CCCC(N(c2ccc(-c3ccc4oc5ccc6nc(-c7ccccc7)oc6c5c4c3)cc2)c2ccc3oc4ccccc4c3c2)=C1.
What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-2-amine?
The InChIKey is HQRRXTDDTKMDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2O3/c1-3-9-28(10-4-1)43-44-36-21-24-40-41(42(36)48-43)35-25-29(17-22-39(35)47-40)27-15-18-31(19-16-27)45(30-11-5-2-6-12-30)32-20-23-38-34(26-32)33-13-7-8-14-37(33)46-38/h1-5,7-11,13-26H,6,12H2.
What are the key properties of N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-2-amine?
N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-2-amine has a molecular weight of 620.71 g/mol, XLogP of 12.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-2-amine is sourced from PubChem (CID 167123705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).