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

C56H42N4O — CID 162460796

IUPAC2-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
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2Nc2ccccc2Nc2cccc(Oc3ccc4c5ccccc5n(-c5cc6c(cn5)-c5ccccc5C6(C)C)c4c3)c2)c([2H])c1[2H]
InChIInChI=1S/C56H42N4O/c1-56(2)48-27-11-9-23-44(48)47-36-57-54(35-49(47)56)60-52-30-14-10-24-45(52)46-32-31-41(34-53(46)60)61-40-22-15-21-39(33-40)58-50-28-12-13-29-51(50)59-55-42(37-17-5-3-6-18-37)25-16-26-43(55)38-19-7-4-8-20-38/h3-36,58-59H,1-2H3/i3D,4D,5D,6D,7D,8D,17D,18D,19D,20D
InChIKeyUDTXQIOVFNINAI-AVMQJJGISA-N
MW797.04 g/mol
LogP15.10
Rot. Bonds9

About 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

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 (PubChem CID 162460796) has the molecular formula C56H42N4O and a molecular weight of 797.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID162460796
Molecular FormulaC56H42N4O
Molecular Weight797.04 g/mol
Exact Mass796.40
IUPAC Name2-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
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2Nc2ccccc2Nc2cccc(Oc3ccc4c5ccccc5n(-c5cc6c(cn5)-c5ccccc5C6(C)C)c4c3)c2)c([2H])c1[2H]
InChIInChI=1S/C56H42N4O/c1-56(2)48-27-11-9-23-44(48)47-36-57-54(35-49(47)56)60-52-30-14-10-24-45(52)46-32-31-41(34-53(46)60)61-40-22-15-21-39(33-40)58-50-28-12-13-29-51(50)59-55-42(37-17-5-3-6-18-37)25-16-26-43(55)38-19-7-4-8-20-38/h3-36,58-59H,1-2H3/i3D,4D,5D,6D,7D,8D,17D,18D,19D,20D
InChIKeyUDTXQIOVFNINAI-AVMQJJGISA-N
XLogP15.10
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.04
LogP ≤ 515.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

CID 168782328
CID 168782328
5,5-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[1,2-c]pyridine
CID 161436748
2-N-(2,6-diphenylphenyl)-1-N-[3-[9-(5-pyridin-3-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
CID 165167854
1-N-[3-[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine
CID 170271181
9,9-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[2,1-c]pyridine
CID 162009707
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-(2,6-diphenylphenyl)-1-N-[3-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
CID 162704482
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)carbazole
CID 171731648
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
1-N-[3-[9-(4-tert-butylselenopheno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine
CID 167378701
1-N-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine
CID 176844591
1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-(trideuteriomethyl)benzene-1,2-diamine
CID 164725490

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2Nc2ccccc2Nc2cccc(Oc3ccc4c5ccccc5n(-c5cc6c(cn5)-c5ccccc5C6(C)C)c4c3)c2)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is UDTXQIOVFNINAI-AVMQJJGISA-N. The full InChI is InChI=1S/C56H42N4O/c1-56(2)48-27-11-9-23-44(48)47-36-57-54(35-49(47)56)60-52-30-14-10-24-45(52)46-32-31-41(34-53(46)60)61-40-22-15-21-39(33-40)58-50-28-12-13-29-51(50)59-55-42(37-17-5-3-6-18-37)25-16-26-43(55)38-19-7-4-8-20-38/h3-36,58-59H,1-2H3/i3D,4D,5D,6D,7D,8D,17D,18D,19D,20D.
What are the key properties of 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?
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 has a molecular weight of 797.04 g/mol, XLogP of 15.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162460796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).