2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole

C56H46N4O — CID 162503358

IUPAC2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(N6CN(c7c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cccc7-c7c([2H])c([2H])c([2H])c([2H])c7[2H])C7C8CC[C@H](C8)[C@@H]76)c5)cc43)cc2C)c([2H])c1[2H]
InChIInChI=1S/C56H46N4O/c1-37-31-53(57-35-50(37)40-19-9-4-10-20-40)60-51-26-12-11-23-48(51)49-30-29-45(34-52(49)60)61-44-22-13-21-43(33-44)58-36-59(55-42-28-27-41(32-42)54(55)58)56-46(38-15-5-2-6-16-38)24-14-25-47(56)39-17-7-3-8-18-39/h2-26,29-31,33-35,41-42,54-55H,27-28,32,36H2,1H3/t41-,42?,54+,55?/m1/s1/i2D,3D,4D,5D,6D,7D,8D,9D,10D,15D,16D,17D,18D,19D,20D
InChIKeyPDOQPLGFBUUSBN-JERGRCTNSA-N
MW806.10 g/mol
LogP13.73
Rot. Bonds8

About 2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole

2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole (PubChem CID 162503358) has the molecular formula C56H46N4O and a molecular weight of 806.10 g/mol. Its IUPAC name is 2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole.

Molecular Properties

Compound Name2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole
PubChem CID162503358
Molecular FormulaC56H46N4O
Molecular Weight806.10 g/mol
Exact Mass805.46
IUPAC Name2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(N6CN(c7c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cccc7-c7c([2H])c([2H])c([2H])c([2H])c7[2H])C7C8CC[C@H](C8)[C@@H]76)c5)cc43)cc2C)c([2H])c1[2H]
InChIInChI=1S/C56H46N4O/c1-37-31-53(57-35-50(37)40-19-9-4-10-20-40)60-51-26-12-11-23-48(51)49-30-29-45(34-52(49)60)61-44-22-13-21-43(33-44)58-36-59(55-42-28-27-41(32-42)54(55)58)56-46(38-15-5-2-6-16-38)24-14-25-47(56)39-17-7-3-8-18-39/h2-26,29-31,33-35,41-42,54-55H,27-28,32,36H2,1H3/t41-,42?,54+,55?/m1/s1/i2D,3D,4D,5D,6D,7D,8D,9D,10D,15D,16D,17D,18D,19D,20D
InChIKeyPDOQPLGFBUUSBN-JERGRCTNSA-N
XLogP13.73
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.10
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole with MolForge

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Related Compounds

(1R,8S)-10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene
CID 162503334
2-[3-[(1S,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 162503437
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 168780590
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 176797781
2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole
CID 168780563
2-[3-[(1S,2S)-8,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 162503425
(1R,8S)-10-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene
CID 162503352
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
2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 171427060
9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 169288868
9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 168780350
7-(2,6-diphenylphenyl)-6-methyl-3-[3-[9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide
CID 164833987

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole?
The IUPAC name of 2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole (CID 162503358) is 2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole.
What is the SMILES notation for 2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole?
The canonical SMILES for 2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(N6CN(c7c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cccc7-c7c([2H])c([2H])c([2H])c([2H])c7[2H])C7C8CC[C@H](C8)[C@@H]76)c5)cc43)cc2C)c([2H])c1[2H].
What is the InChIKey of 2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole?
The InChIKey is PDOQPLGFBUUSBN-JERGRCTNSA-N. The full InChI is InChI=1S/C56H46N4O/c1-37-31-53(57-35-50(37)40-19-9-4-10-20-40)60-51-26-12-11-23-48(51)49-30-29-45(34-52(49)60)61-44-22-13-21-43(33-44)58-36-59(55-42-28-27-41(32-42)54(55)58)56-46(38-15-5-2-6-16-38)24-14-25-47(56)39-17-7-3-8-18-39/h2-26,29-31,33-35,41-42,54-55H,27-28,32,36H2,1H3/t41-,42?,54+,55?/m1/s1/i2D,3D,4D,5D,6D,7D,8D,9D,10D,15D,16D,17D,18D,19D,20D.
What are the key properties of 2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole?
2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole has a molecular weight of 806.10 g/mol, XLogP of 13.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 162503358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).