3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine

C52H37N3O2 — CID 172504242

IUPAC3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2cc3nc(-c4ccc(N(c5cccc(N(c6ccccc6)c6ccccc6)c5)c5ccc6oc7ccccc7c6c5)cc4)oc3cc21
InChIInChI=1S/C52H37N3O2/c1-52(2)45-22-11-9-20-41(45)43-32-47-50(33-46(43)52)57-51(53-47)34-24-26-37(27-25-34)55(40-28-29-49-44(31-40)42-21-10-12-23-48(42)56-49)39-19-13-18-38(30-39)54(35-14-5-3-6-15-35)36-16-7-4-8-17-36/h3-33H,1-2H3
InChIKeyXHHHKPAVZDXAMI-UHFFFAOYSA-N
MW735.89 g/mol
LogP14.64
Rot. Bonds7

About 3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine

3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine (PubChem CID 172504242) has the molecular formula C52H37N3O2 and a molecular weight of 735.89 g/mol. Its IUPAC name is 3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
PubChem CID172504242
Molecular FormulaC52H37N3O2
Molecular Weight735.89 g/mol
Exact Mass735.29
IUPAC Name3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2cc3nc(-c4ccc(N(c5cccc(N(c6ccccc6)c6ccccc6)c5)c5ccc6oc7ccccc7c6c5)cc4)oc3cc21
InChIInChI=1S/C52H37N3O2/c1-52(2)45-22-11-9-20-41(45)43-32-47-50(33-46(43)52)57-51(53-47)34-24-26-37(27-25-34)55(40-28-29-49-44(31-40)42-21-10-12-23-48(42)56-49)39-19-13-18-38(30-39)54(35-14-5-3-6-15-35)36-16-7-4-8-17-36/h3-33H,1-2H3
InChIKeyXHHHKPAVZDXAMI-UHFFFAOYSA-N
XLogP14.64
TPSA45.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.89
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine with MolForge

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Related Compounds

3-N-(9,9-dimethyl-2-phenylindeno[1,2-f][1,3]benzoxazol-6-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 172504447
N-(9,9-dimethylfluoren-3-yl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine
CID 167128802
1-N-dibenzofuran-2-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 71126705
3-N-dibenzofuran-2-yl-3-N-[4-(3,3-dimethyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaen-16-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 172504408
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-1,3-benzoxazol-5-amine
CID 168731714
N-(11,11-dimethylbenzo[b]fluoren-8-yl)-N-phenyldibenzofuran-2-amine
CID 156554384
4-N-dibenzofuran-2-yl-6-N-(9,9-dimethylfluoren-2-yl)-6-N,2-diphenyl-4-N-(3-phenylphenyl)-1,3-benzoxazole-4,6-diamine
CID 170247584
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yldibenzofuran-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-phenyldibenzofuran-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 157179912
7,7-dimethyl-N,N-bis(4-phenylphenyl)fluoreno[2,3-b][1]benzofuran-2-amine
CID 158550315
N-(9,9-dimethylfluoren-2-yl)-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-amine
CID 167129231
N-dibenzothiophen-2-yl-9,9-dimethyl-N,2-diphenylindeno[1,2-f][1,3]benzoxazol-6-amine
CID 172504439
9,9-dimethyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 167128842

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine (CID 172504242) is 3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine is CC1(C)c2ccccc2-c2cc3nc(-c4ccc(N(c5cccc(N(c6ccccc6)c6ccccc6)c5)c5ccc6oc7ccccc7c6c5)cc4)oc3cc21.
What is the InChIKey of 3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?
The InChIKey is XHHHKPAVZDXAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3O2/c1-52(2)45-22-11-9-20-41(45)43-32-47-50(33-46(43)52)57-51(53-47)34-24-26-37(27-25-34)55(40-28-29-49-44(31-40)42-21-10-12-23-48(42)56-49)39-19-13-18-38(30-39)54(35-14-5-3-6-15-35)36-16-7-4-8-17-36/h3-33H,1-2H3.
What are the key properties of 3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?
3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine has a molecular weight of 735.89 g/mol, XLogP of 14.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 172504242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).