2-chloro-1-N,3-N-diphenyl-1-N,3-N-bis[8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-yl]benzene-1,3-diamine;N-phenyl-8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-amine;1,2,3-trichlorobenzene

C81H55Cl4N3O3 — CID 165107090

IUPAC2-chloro-1-N,3-N-diphenyl-1-N,3-N-bis[8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-yl]benzene-1,3-diamine;N-phenyl-8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-amine;1,2,3-trichlorobenzene
SMILESClc1cccc(Cl)c1Cl.[2H]C([2H])([2H])c1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccc(C([2H])([2H])[2H])c4oc5ccc6ccccc6c5c34)c2Cl)c2c1oc1ccc3ccccc3c12.[2H]C([2H])([2H])c1ccc(Nc2ccccc2)c2c1oc1ccc3ccccc3c12
InChIInChI=1S/C52H35ClN2O2.C23H17NO.C6H3Cl3/c1-32-24-28-40(48-46-38-20-11-9-14-34(38)26-30-44(46)56-51(32)48)54(36-16-5-3-6-17-36)42-22-13-23-43(50(42)53)55(37-18-7-4-8-19-37)41-29-25-33(2)52-49(41)47-39-21-12-10-15-35(39)27-31-45(47)57-52;1-15-11-13-19(24-17-8-3-2-4-9-17)22-21-18-10-6-5-7-16(18)12-14-20(21)25-23(15)22;7-4-2-1-3-5(8)6(4)9/h3-31H,1-2H3;2-14,24H,1H3;1-3H/i1D3,2D3;1D3;
InChIKeyZIDHJFMCYHUQPG-ZMJULBLGSA-N
MW1269.22 g/mol
LogP26.44
Rot. Bonds11

About 2-chloro-1-N,3-N-diphenyl-1-N,3-N-bis[8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-yl]benzene-1,3-diamine;N-phenyl-8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-amine;1,2,3-trichlorobenzene

2-chloro-1-N,3-N-diphenyl-1-N,3-N-bis[8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-yl]benzene-1,3-diamine;N-phenyl-8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-amine;1,2,3-trichlorobenzene (PubChem CID 165107090) has the molecular formula C81H55Cl4N3O3 and a molecular weight of 1269.22 g/mol. Its IUPAC name is 2-chloro-1-N,3-N-diphenyl-1-N,3-N-bis[8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-yl]benzene-1,3-diamine;N-phenyl-8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-amine;1,2,3-trichlorobenzene.

Molecular Properties

Compound Name2-chloro-1-N,3-N-diphenyl-1-N,3-N-bis[8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-yl]benzene-1,3-diamine;N-phenyl-8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-amine;1,2,3-trichlorobenzene
PubChem CID165107090
Molecular FormulaC81H55Cl4N3O3
Molecular Weight1269.22 g/mol
Exact Mass1266.36
IUPAC Name2-chloro-1-N,3-N-diphenyl-1-N,3-N-bis[8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-yl]benzene-1,3-diamine;N-phenyl-8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-amine;1,2,3-trichlorobenzene
SMILESClc1cccc(Cl)c1Cl.[2H]C([2H])([2H])c1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccc(C([2H])([2H])[2H])c4oc5ccc6ccccc6c5c34)c2Cl)c2c1oc1ccc3ccccc3c12.[2H]C([2H])([2H])c1ccc(Nc2ccccc2)c2c1oc1ccc3ccccc3c12
InChIInChI=1S/C52H35ClN2O2.C23H17NO.C6H3Cl3/c1-32-24-28-40(48-46-38-20-11-9-14-34(38)26-30-44(46)56-51(32)48)54(36-16-5-3-6-17-36)42-22-13-23-43(50(42)53)55(37-18-7-4-8-19-37)41-29-25-33(2)52-49(41)47-39-21-12-10-15-35(39)27-31-45(47)57-52;1-15-11-13-19(24-17-8-3-2-4-9-17)22-21-18-10-6-5-7-16(18)12-14-20(21)25-23(15)22;7-4-2-1-3-5(8)6(4)9/h3-31H,1-2H3;2-14,24H,1H3;1-3H/i1D3,2D3;1D3;
InChIKeyZIDHJFMCYHUQPG-ZMJULBLGSA-N
XLogP26.44
TPSA57.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001269.22
LogP ≤ 526.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-chloro-1-N,3-N-diphenyl-1-N,3-N-bis[8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-yl]benzene-1,3-diamine;N-phenyl-8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-amine;1,2,3-trichlorobenzene with MolForge

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Related Compounds

2-chloro-3-N-naphtho[1,2-b][1]benzofuran-6-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;N-(2,3-dichlorophenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-6-amine;N-phenylaniline
CID 165032581
8-N,11-N-diphenyl-8-N,11-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-8,11-diamine
CID 166856795
N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzofuran-11-amine
CID 167184163
4,9-dimethyl-1-N,6-N-bis(naphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;5,10-dimethyl-1-N,6-N-bis(naphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 159196755
1-N,6-N-bis(2,6-dimethyl-4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 118333223
N-methyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine
CID 170937889
1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine
CID 121338180
N-naphthalen-2-yl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine
CID 170031315
N-(2-chlorophenyl)-N-phenylnaphthalen-1-amine
CID 138519823
N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzofuran-1-amine
CID 167183208
1-N,4-N-dinaphthalen-1-yl-4-N-phenylbenzene-1,4-diamine
CID 66883350
N-(6-bromopyren-1-yl)-N-phenyldibenzofuran-4-amine;N-[4-[2-[4-(dibenzofuran-4-ylamino)phenyl]propan-2-yl]phenyl]dibenzofuran-4-amine;1-N,6-N-di(dibenzofuran-4-yl)-1-N-[4-[2-[4-[dibenzofuran-4-yl-[6-(N-dibenzofuran-4-ylanilino)pyren-1-yl]amino]phenyl]propan-2-yl]phenyl]-6-N-phenylpyrene-1,6-diamine
CID 160842359

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,3-N-diphenyl-1-N,3-N-bis[8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-yl]benzene-1,3-diamine;N-phenyl-8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-amine;1,2,3-trichlorobenzene?
The IUPAC name of 2-chloro-1-N,3-N-diphenyl-1-N,3-N-bis[8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-yl]benzene-1,3-diamine;N-phenyl-8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-amine;1,2,3-trichlorobenzene (CID 165107090) is 2-chloro-1-N,3-N-diphenyl-1-N,3-N-bis[8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-yl]benzene-1,3-diamine;N-phenyl-8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-amine;1,2,3-trichlorobenzene.
What is the SMILES notation for 2-chloro-1-N,3-N-diphenyl-1-N,3-N-bis[8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-yl]benzene-1,3-diamine;N-phenyl-8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-amine;1,2,3-trichlorobenzene?
The canonical SMILES for 2-chloro-1-N,3-N-diphenyl-1-N,3-N-bis[8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-yl]benzene-1,3-diamine;N-phenyl-8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-amine;1,2,3-trichlorobenzene is Clc1cccc(Cl)c1Cl.[2H]C([2H])([2H])c1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccc(C([2H])([2H])[2H])c4oc5ccc6ccccc6c5c34)c2Cl)c2c1oc1ccc3ccccc3c12.[2H]C([2H])([2H])c1ccc(Nc2ccccc2)c2c1oc1ccc3ccccc3c12.
What is the InChIKey of 2-chloro-1-N,3-N-diphenyl-1-N,3-N-bis[8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-yl]benzene-1,3-diamine;N-phenyl-8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-amine;1,2,3-trichlorobenzene?
The InChIKey is ZIDHJFMCYHUQPG-ZMJULBLGSA-N. The full InChI is InChI=1S/C52H35ClN2O2.C23H17NO.C6H3Cl3/c1-32-24-28-40(48-46-38-20-11-9-14-34(38)26-30-44(46)56-51(32)48)54(36-16-5-3-6-17-36)42-22-13-23-43(50(42)53)55(37-18-7-4-8-19-37)41-29-25-33(2)52-49(41)47-39-21-12-10-15-35(39)27-31-45(47)57-52;1-15-11-13-19(24-17-8-3-2-4-9-17)22-21-18-10-6-5-7-16(18)12-14-20(21)25-23(15)22;7-4-2-1-3-5(8)6(4)9/h3-31H,1-2H3;2-14,24H,1H3;1-3H/i1D3,2D3;1D3;.
What are the key properties of 2-chloro-1-N,3-N-diphenyl-1-N,3-N-bis[8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-yl]benzene-1,3-diamine;N-phenyl-8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-amine;1,2,3-trichlorobenzene?
2-chloro-1-N,3-N-diphenyl-1-N,3-N-bis[8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-yl]benzene-1,3-diamine;N-phenyl-8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-amine;1,2,3-trichlorobenzene has a molecular weight of 1269.22 g/mol, XLogP of 26.44, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N,3-N-diphenyl-1-N,3-N-bis[8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-yl]benzene-1,3-diamine;N-phenyl-8-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-11-amine;1,2,3-trichlorobenzene is sourced from PubChem (CID 165107090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).