1-N-[3-[[1-(1,3-benzoxazol-2-yl)-3,3-bis(trideuteriomethyl)-2H-indol-6-yl]oxy]phenyl]-2-N-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriocyclohexa-2,4-dien-1-yl)phenyl]benzene-1,2-diamine

C47H40N4O2 — CID 167345888

IUPAC1-N-[3-[[1-(1,3-benzoxazol-2-yl)-3,3-bis(trideuteriomethyl)-2H-indol-6-yl]oxy]phenyl]-2-N-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriocyclohexa-2,4-dien-1-yl)phenyl]benzene-1,2-diamine
SMILES[2H]C1=CC([2H])=C([2H])C(c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2Nc2ccccc2Nc2cccc(Oc3ccc4c(c3)N(c3nc5ccccc5o3)CC4(C([2H])([2H])[2H])C([2H])([2H])[2H])c2)C1[2H]
InChIInChI=1S/C47H40N4O2/c1-47(2)31-51(46-50-42-25-11-12-26-44(42)53-46)43-30-36(27-28-39(43)47)52-35-20-13-19-34(29-35)48-40-23-9-10-24-41(40)49-45-37(32-15-5-3-6-16-32)21-14-22-38(45)33-17-7-4-8-18-33/h3-17,19-30,33,48-49H,18,31H2,1-2H3/i1D3,2D3,3D,5D,6D,7D,8D,15D,16D,17D,18D
InChIKeyBKTKQPRBPZEVNI-SNCOXTSMSA-N
MW707.95 g/mol
LogP12.80
Rot. Bonds11

About 1-N-[3-[[1-(1,3-benzoxazol-2-yl)-3,3-bis(trideuteriomethyl)-2H-indol-6-yl]oxy]phenyl]-2-N-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriocyclohexa-2,4-dien-1-yl)phenyl]benzene-1,2-diamine

1-N-[3-[[1-(1,3-benzoxazol-2-yl)-3,3-bis(trideuteriomethyl)-2H-indol-6-yl]oxy]phenyl]-2-N-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriocyclohexa-2,4-dien-1-yl)phenyl]benzene-1,2-diamine (PubChem CID 167345888) has the molecular formula C47H40N4O2 and a molecular weight of 707.95 g/mol. Its IUPAC name is 1-N-[3-[[1-(1,3-benzoxazol-2-yl)-3,3-bis(trideuteriomethyl)-2H-indol-6-yl]oxy]phenyl]-2-N-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriocyclohexa-2,4-dien-1-yl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[3-[[1-(1,3-benzoxazol-2-yl)-3,3-bis(trideuteriomethyl)-2H-indol-6-yl]oxy]phenyl]-2-N-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriocyclohexa-2,4-dien-1-yl)phenyl]benzene-1,2-diamine
PubChem CID167345888
Molecular FormulaC47H40N4O2
Molecular Weight707.95 g/mol
Exact Mass707.41
IUPAC Name1-N-[3-[[1-(1,3-benzoxazol-2-yl)-3,3-bis(trideuteriomethyl)-2H-indol-6-yl]oxy]phenyl]-2-N-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriocyclohexa-2,4-dien-1-yl)phenyl]benzene-1,2-diamine
SMILES[2H]C1=CC([2H])=C([2H])C(c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2Nc2ccccc2Nc2cccc(Oc3ccc4c(c3)N(c3nc5ccccc5o3)CC4(C([2H])([2H])[2H])C([2H])([2H])[2H])c2)C1[2H]
InChIInChI=1S/C47H40N4O2/c1-47(2)31-51(46-50-42-25-11-12-26-44(42)53-46)43-30-36(27-28-39(43)47)52-35-20-13-19-34(29-35)48-40-23-9-10-24-41(40)49-45-37(32-15-5-3-6-16-32)21-14-22-38(45)33-17-7-4-8-18-33/h3-17,19-30,33,48-49H,18,31H2,1-2H3/i1D3,2D3,3D,5D,6D,7D,8D,15D,16D,17D,18D
InChIKeyBKTKQPRBPZEVNI-SNCOXTSMSA-N
XLogP12.80
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.95
LogP ≤ 512.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-N-[3-[[1-(1,3-benzoxazol-2-yl)-3,3-bis(trideuteriomethyl)-2H-indol-6-yl]oxy]phenyl]-2-N-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriocyclohexa-2,4-dien-1-yl)phenyl]benzene-1,2-diamine with MolForge

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Related Compounds

2-[6-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-3,3-bis(trideuteriomethyl)-2H-indol-1-yl]-1,3-benzoxazole
CID 167345911
2-N-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N-[3-[9-(5,5-dimethylindeno[1,2-c]pyridin-3-yl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
CID 162460796
2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline
CID 171474756
2-N-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]benzene-1,2-diamine
CID 171427220
N-(3-ethoxyphenyl)-1,3-benzoxazol-2-amine
CID 53419157
2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine
CID 176782856
2-N-(2,6-diphenylphenyl)-1-N-[3-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
CID 162704482
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methylphenoxy)benzenesulfonamide
CID 90619295
1-N-[3-[10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indol-2-yl]oxy-5-phenylphenyl]-2-N-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine
CID 169031566
N-(2-anilinophenyl)-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 112807549
10-(1H-benzimidazol-2-yl)-2-[[9-(1,3-benzoxazol-2-yl)-9H-xanthen-2-yl]oxy]phenoxazine
CID 140893467
2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole
CID 122467144

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[[1-(1,3-benzoxazol-2-yl)-3,3-bis(trideuteriomethyl)-2H-indol-6-yl]oxy]phenyl]-2-N-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriocyclohexa-2,4-dien-1-yl)phenyl]benzene-1,2-diamine?
The IUPAC name of 1-N-[3-[[1-(1,3-benzoxazol-2-yl)-3,3-bis(trideuteriomethyl)-2H-indol-6-yl]oxy]phenyl]-2-N-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriocyclohexa-2,4-dien-1-yl)phenyl]benzene-1,2-diamine (CID 167345888) is 1-N-[3-[[1-(1,3-benzoxazol-2-yl)-3,3-bis(trideuteriomethyl)-2H-indol-6-yl]oxy]phenyl]-2-N-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriocyclohexa-2,4-dien-1-yl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 1-N-[3-[[1-(1,3-benzoxazol-2-yl)-3,3-bis(trideuteriomethyl)-2H-indol-6-yl]oxy]phenyl]-2-N-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriocyclohexa-2,4-dien-1-yl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 1-N-[3-[[1-(1,3-benzoxazol-2-yl)-3,3-bis(trideuteriomethyl)-2H-indol-6-yl]oxy]phenyl]-2-N-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriocyclohexa-2,4-dien-1-yl)phenyl]benzene-1,2-diamine is [2H]C1=CC([2H])=C([2H])C(c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2Nc2ccccc2Nc2cccc(Oc3ccc4c(c3)N(c3nc5ccccc5o3)CC4(C([2H])([2H])[2H])C([2H])([2H])[2H])c2)C1[2H].
What is the InChIKey of 1-N-[3-[[1-(1,3-benzoxazol-2-yl)-3,3-bis(trideuteriomethyl)-2H-indol-6-yl]oxy]phenyl]-2-N-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriocyclohexa-2,4-dien-1-yl)phenyl]benzene-1,2-diamine?
The InChIKey is BKTKQPRBPZEVNI-SNCOXTSMSA-N. The full InChI is InChI=1S/C47H40N4O2/c1-47(2)31-51(46-50-42-25-11-12-26-44(42)53-46)43-30-36(27-28-39(43)47)52-35-20-13-19-34(29-35)48-40-23-9-10-24-41(40)49-45-37(32-15-5-3-6-16-32)21-14-22-38(45)33-17-7-4-8-18-33/h3-17,19-30,33,48-49H,18,31H2,1-2H3/i1D3,2D3,3D,5D,6D,7D,8D,15D,16D,17D,18D.
What are the key properties of 1-N-[3-[[1-(1,3-benzoxazol-2-yl)-3,3-bis(trideuteriomethyl)-2H-indol-6-yl]oxy]phenyl]-2-N-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriocyclohexa-2,4-dien-1-yl)phenyl]benzene-1,2-diamine?
1-N-[3-[[1-(1,3-benzoxazol-2-yl)-3,3-bis(trideuteriomethyl)-2H-indol-6-yl]oxy]phenyl]-2-N-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriocyclohexa-2,4-dien-1-yl)phenyl]benzene-1,2-diamine has a molecular weight of 707.95 g/mol, XLogP of 12.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-[[1-(1,3-benzoxazol-2-yl)-3,3-bis(trideuteriomethyl)-2H-indol-6-yl]oxy]phenyl]-2-N-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriocyclohexa-2,4-dien-1-yl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 167345888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).