1-N-[4-(3-bromophenyl)-2,3,5-trideuteriophenyl]-5-tert-butyl-1-N,3-N-bis[1-tert-butyl-2,6,7,8,9-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-3-N-(3-chloro-2,4,5-trideuteriophenyl)benzene-1,3-diamine

C72H62BrClN2O2 — CID 177124971

IUPAC1-N-[4-(3-bromophenyl)-2,3,5-trideuteriophenyl]-5-tert-butyl-1-N,3-N-bis[1-tert-butyl-2,6,7,8,9-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-3-N-(3-chloro-2,4,5-trideuteriophenyl)benzene-1,3-diamine
SMILES[2H]c1cc(N(c2cc(N(c3cc([2H])c(-c4cccc(Br)c4)c([2H])c3[2H])c3c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c(C(C)(C)C)c4c3oc3c([2H])c([2H])c([2H])c([2H])c34)cc(C(C)(C)C)c2)c2c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c(C(C)(C)C)c3c2oc2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c(Cl)c1[2H]
InChIInChI=1S/C72H62BrClN2O2/c1-70(2,3)49-39-54(42-55(40-49)76(53-29-21-28-51(74)41-53)67-59(47-24-14-11-15-25-47)44-61(72(7,8)9)65-57-31-17-19-33-63(57)78-69(65)67)75(52-36-34-45(35-37-52)48-26-20-27-50(73)38-48)66-58(46-22-12-10-13-23-46)43-60(71(4,5)6)64-56-30-16-18-32-62(56)77-68(64)66/h10-44H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,21D,22D,23D,24D,25D,28D,30D,31D,32D,33D,34D,35D,36D,41D,43D,44D
InChIKeyFHTJZIQNWZPRCT-YBDIRSARSA-N
MW1128.82 g/mol
LogP22.73
Rot. Bonds9

About 1-N-[4-(3-bromophenyl)-2,3,5-trideuteriophenyl]-5-tert-butyl-1-N,3-N-bis[1-tert-butyl-2,6,7,8,9-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-3-N-(3-chloro-2,4,5-trideuteriophenyl)benzene-1,3-diamine

1-N-[4-(3-bromophenyl)-2,3,5-trideuteriophenyl]-5-tert-butyl-1-N,3-N-bis[1-tert-butyl-2,6,7,8,9-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-3-N-(3-chloro-2,4,5-trideuteriophenyl)benzene-1,3-diamine (PubChem CID 177124971) has the molecular formula C72H62BrClN2O2 and a molecular weight of 1128.82 g/mol. Its IUPAC name is 1-N-[4-(3-bromophenyl)-2,3,5-trideuteriophenyl]-5-tert-butyl-1-N,3-N-bis[1-tert-butyl-2,6,7,8,9-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-3-N-(3-chloro-2,4,5-trideuteriophenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[4-(3-bromophenyl)-2,3,5-trideuteriophenyl]-5-tert-butyl-1-N,3-N-bis[1-tert-butyl-2,6,7,8,9-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-3-N-(3-chloro-2,4,5-trideuteriophenyl)benzene-1,3-diamine
PubChem CID177124971
Molecular FormulaC72H62BrClN2O2
Molecular Weight1128.82 g/mol
Exact Mass1126.53
IUPAC Name1-N-[4-(3-bromophenyl)-2,3,5-trideuteriophenyl]-5-tert-butyl-1-N,3-N-bis[1-tert-butyl-2,6,7,8,9-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-3-N-(3-chloro-2,4,5-trideuteriophenyl)benzene-1,3-diamine
SMILES[2H]c1cc(N(c2cc(N(c3cc([2H])c(-c4cccc(Br)c4)c([2H])c3[2H])c3c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c(C(C)(C)C)c4c3oc3c([2H])c([2H])c([2H])c([2H])c34)cc(C(C)(C)C)c2)c2c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c(C(C)(C)C)c3c2oc2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c(Cl)c1[2H]
InChIInChI=1S/C72H62BrClN2O2/c1-70(2,3)49-39-54(42-55(40-49)76(53-29-21-28-51(74)41-53)67-59(47-24-14-11-15-25-47)44-61(72(7,8)9)65-57-31-17-19-33-63(57)78-69(65)67)75(52-36-34-45(35-37-52)48-26-20-27-50(73)38-48)66-58(46-22-12-10-13-23-46)43-60(71(4,5)6)64-56-30-16-18-32-62(56)77-68(64)66/h10-44H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,21D,22D,23D,24D,25D,28D,30D,31D,32D,33D,34D,35D,36D,41D,43D,44D
InChIKeyFHTJZIQNWZPRCT-YBDIRSARSA-N
XLogP22.73
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.82
LogP ≤ 522.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-N-[4-(3-bromophenyl)-2,3,5-trideuteriophenyl]-5-tert-butyl-1-N,3-N-bis[1-tert-butyl-2,6,7,8,9-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-3-N-(3-chloro-2,4,5-trideuteriophenyl)benzene-1,3-diamine with MolForge

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Related Compounds

1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 88865397
1-N,3-N-bis(3-bromo-2,4,5,6-tetradeuteriophenyl)-5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)benzene-1,3-diamine
CID 171423457
5-tert-butyl-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(5,9,10,11,12,20,21,32,33-nonadeuterio-18,23-dioxa-1,7-diazaoctacyclo[17.10.2.214,17.12,6.07,15.08,13.022,30.024,29]tetratriaconta-2,4,6(34),8,10,12,14,16,19(31),20,22(30),24,26,28,32-pentadecaen-4-yl)-1-N-[2,4,5-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine
CID 176825320
1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine
CID 176873695
1-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-3-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine
CID 172503610
5-tert-butyl-3-N-(4-tert-butyl-2,6-diphenylphenyl)-1-N-dibenzofuran-1-yl-3-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine
CID 176825364
1-N,3-N-bis(3-bromo-2,4,5,6-tetradeuteriophenyl)-5-tert-butyl-1-N,3-N-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]benzene-1,3-diamine
CID 171423598
N-(3-bromo-5-tert-butylphenyl)-2,4-diphenyl-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 177067483
5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine
CID 176815118
5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N-(4-tert-butyl-2,6-diphenylphenyl)-1-N-[4-(3,5-diphenylphenyl)phenyl]-3-N-[3-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)phenyl]benzene-1,3-diamine
CID 177078383
N-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline
CID 167402855
2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,2,3,4,6,7,8,10-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]aniline
CID 167402524

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(3-bromophenyl)-2,3,5-trideuteriophenyl]-5-tert-butyl-1-N,3-N-bis[1-tert-butyl-2,6,7,8,9-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-3-N-(3-chloro-2,4,5-trideuteriophenyl)benzene-1,3-diamine?
The IUPAC name of 1-N-[4-(3-bromophenyl)-2,3,5-trideuteriophenyl]-5-tert-butyl-1-N,3-N-bis[1-tert-butyl-2,6,7,8,9-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-3-N-(3-chloro-2,4,5-trideuteriophenyl)benzene-1,3-diamine (CID 177124971) is 1-N-[4-(3-bromophenyl)-2,3,5-trideuteriophenyl]-5-tert-butyl-1-N,3-N-bis[1-tert-butyl-2,6,7,8,9-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-3-N-(3-chloro-2,4,5-trideuteriophenyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-[4-(3-bromophenyl)-2,3,5-trideuteriophenyl]-5-tert-butyl-1-N,3-N-bis[1-tert-butyl-2,6,7,8,9-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-3-N-(3-chloro-2,4,5-trideuteriophenyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-[4-(3-bromophenyl)-2,3,5-trideuteriophenyl]-5-tert-butyl-1-N,3-N-bis[1-tert-butyl-2,6,7,8,9-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-3-N-(3-chloro-2,4,5-trideuteriophenyl)benzene-1,3-diamine is [2H]c1cc(N(c2cc(N(c3cc([2H])c(-c4cccc(Br)c4)c([2H])c3[2H])c3c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c(C(C)(C)C)c4c3oc3c([2H])c([2H])c([2H])c([2H])c34)cc(C(C)(C)C)c2)c2c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c(C(C)(C)C)c3c2oc2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c(Cl)c1[2H].
What is the InChIKey of 1-N-[4-(3-bromophenyl)-2,3,5-trideuteriophenyl]-5-tert-butyl-1-N,3-N-bis[1-tert-butyl-2,6,7,8,9-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-3-N-(3-chloro-2,4,5-trideuteriophenyl)benzene-1,3-diamine?
The InChIKey is FHTJZIQNWZPRCT-YBDIRSARSA-N. The full InChI is InChI=1S/C72H62BrClN2O2/c1-70(2,3)49-39-54(42-55(40-49)76(53-29-21-28-51(74)41-53)67-59(47-24-14-11-15-25-47)44-61(72(7,8)9)65-57-31-17-19-33-63(57)78-69(65)67)75(52-36-34-45(35-37-52)48-26-20-27-50(73)38-48)66-58(46-22-12-10-13-23-46)43-60(71(4,5)6)64-56-30-16-18-32-62(56)77-68(64)66/h10-44H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,21D,22D,23D,24D,25D,28D,30D,31D,32D,33D,34D,35D,36D,41D,43D,44D.
What are the key properties of 1-N-[4-(3-bromophenyl)-2,3,5-trideuteriophenyl]-5-tert-butyl-1-N,3-N-bis[1-tert-butyl-2,6,7,8,9-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-3-N-(3-chloro-2,4,5-trideuteriophenyl)benzene-1,3-diamine?
1-N-[4-(3-bromophenyl)-2,3,5-trideuteriophenyl]-5-tert-butyl-1-N,3-N-bis[1-tert-butyl-2,6,7,8,9-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-3-N-(3-chloro-2,4,5-trideuteriophenyl)benzene-1,3-diamine has a molecular weight of 1128.82 g/mol, XLogP of 22.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(3-bromophenyl)-2,3,5-trideuteriophenyl]-5-tert-butyl-1-N,3-N-bis[1-tert-butyl-2,6,7,8,9-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-3-N-(3-chloro-2,4,5-trideuteriophenyl)benzene-1,3-diamine is sourced from PubChem (CID 177124971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).