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

C46H35N3O — CID 172504447

IUPAC3-N-(9,9-dimethyl-2-phenylindeno[1,2-f][1,3]benzoxazol-6-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESCC1(C)c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3)cc2-c2cc3nc(-c4ccccc4)oc3cc21
InChIInChI=1S/C46H35N3O/c1-46(2)41-27-26-38(29-39(41)40-30-43-44(31-42(40)46)50-45(47-43)32-16-7-3-8-17-32)49(35-22-13-6-14-23-35)37-25-15-24-36(28-37)48(33-18-9-4-10-19-33)34-20-11-5-12-21-34/h3-31H,1-2H3
InChIKeyDWIIPXWYEDRZMJ-UHFFFAOYSA-N
MW645.81 g/mol
LogP12.74
Rot. Bonds7

About 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

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 (PubChem CID 172504447) has the molecular formula C46H35N3O and a molecular weight of 645.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-N-(9,9-dimethyl-2-phenylindeno[1,2-f][1,3]benzoxazol-6-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
PubChem CID172504447
Molecular FormulaC46H35N3O
Molecular Weight645.81 g/mol
Exact Mass645.28
IUPAC Name3-N-(9,9-dimethyl-2-phenylindeno[1,2-f][1,3]benzoxazol-6-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESCC1(C)c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3)cc2-c2cc3nc(-c4ccccc4)oc3cc21
InChIInChI=1S/C46H35N3O/c1-46(2)41-27-26-38(29-39(41)40-30-43-44(31-42(40)46)50-45(47-43)32-16-7-3-8-17-32)49(35-22-13-6-14-23-35)37-25-15-24-36(28-37)48(33-18-9-4-10-19-33)34-20-11-5-12-21-34/h3-31H,1-2H3
InChIKeyDWIIPXWYEDRZMJ-UHFFFAOYSA-N
XLogP12.74
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.81
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-dibenzothiophen-2-yl-9,9-dimethyl-N,2-diphenylindeno[1,2-f][1,3]benzoxazol-6-amine
CID 172504439
9,9-dimethyl-N-naphthalen-2-yl-2-phenyl-N-(4-phenylphenyl)indeno[2,1-f][1,3]benzoxazol-6-amine
CID 172504267
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
N-(9,9-dimethylfluoren-3-yl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine
CID 167128802
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzoxazol-5-amine
CID 168731471
9,9-dimethyl-N-phenyl-N-[4-(2-phenyl-1,3-benzoxazol-4-yl)phenyl]fluoren-3-amine
CID 176785921
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
CID 163850631
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-1,3-benzoxazol-5-amine
CID 168731714
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
2-N,7-N-bis[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-bis(4-phenylphenyl)fluorene-2,7-diamine
CID 155473375
N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[4-[4-(1,3-benzoxazol-2-yl)-N-(3-phenylphenyl)anilino]phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 155473483
N-(9,9-dimethylfluoren-2-yl)-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-amine
CID 167129231

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3)cc2-c2cc3nc(-c4ccccc4)oc3cc21.
What is the InChIKey of 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?
The InChIKey is DWIIPXWYEDRZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N3O/c1-46(2)41-27-26-38(29-39(41)40-30-43-44(31-42(40)46)50-45(47-43)32-16-7-3-8-17-32)49(35-22-13-6-14-23-35)37-25-15-24-36(28-37)48(33-18-9-4-10-19-33)34-20-11-5-12-21-34/h3-31H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 645.81 g/mol, XLogP of 12.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172504447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).