2-[3-tert-butyl-5-[(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-(4-tert-butyl-2-pyridinyl)carbazole

C47H52N4O — CID 162503388

IUPAC2-[3-tert-butyl-5-[(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-(4-tert-butyl-2-pyridinyl)carbazole
SMILES[2H]c1c([2H])c([2H])c(N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)C)c3)[C@@H]3C2C2C[C@H]3C(C)C2C)c([2H])c1[2H]
InChIInChI=1S/C47H52N4O/c1-29-30(2)40-27-39(29)44-45(40)50(28-49(44)33-14-10-9-11-15-33)34-22-32(47(6,7)8)23-36(25-34)52-35-18-19-38-37-16-12-13-17-41(37)51(42(38)26-35)43-24-31(20-21-48-43)46(3,4)5/h9-26,29-30,39-40,44-45H,27-28H2,1-8H3/t29?,30?,39?,40-,44?,45-/m0/s1/i9D,10D,11D,14D,15D
InChIKeyOWIWSQYRUBIPSA-MEURIAPTSA-N
MW693.99 g/mol
LogP11.51
Rot. Bonds5

About 2-[3-tert-butyl-5-[(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-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[(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-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 162503388) has the molecular formula C47H52N4O and a molecular weight of 693.99 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[(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-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[(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-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID162503388
Molecular FormulaC47H52N4O
Molecular Weight693.99 g/mol
Exact Mass693.45
IUPAC Name2-[3-tert-butyl-5-[(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-(4-tert-butyl-2-pyridinyl)carbazole
SMILES[2H]c1c([2H])c([2H])c(N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)C)c3)[C@@H]3C2C2C[C@H]3C(C)C2C)c([2H])c1[2H]
InChIInChI=1S/C47H52N4O/c1-29-30(2)40-27-39(29)44-45(40)50(28-49(44)33-14-10-9-11-15-33)34-22-32(47(6,7)8)23-36(25-34)52-35-18-19-38-37-16-12-13-17-41(37)51(42(38)26-35)43-24-31(20-21-48-43)46(3,4)5/h9-26,29-30,39-40,44-45H,27-28H2,1-8H3/t29?,30?,39?,40-,44?,45-/m0/s1/i9D,10D,11D,14D,15D
InChIKeyOWIWSQYRUBIPSA-MEURIAPTSA-N
XLogP11.51
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.99
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-tert-butyl-5-[(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-(4-tert-butyl-2-pyridinyl)carbazole with MolForge

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Related Compounds

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-[(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
9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[(1S,2S)-5-(trideuteriomethyl)-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]phenoxy]carbazole
CID 162503325
2-[3-tert-butyl-5-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155652641
2-[3-tert-butyl-5-(6-tert-butyl-2,3-dihydrobenzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155606685
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-(3,5-ditert-butylphenoxy)-2-pyridinyl]carbazole
CID 170671539
2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 161448789
2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651087
2-[3-tert-butyl-5-[3-(3,5-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651750
(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-tert-butyl-5-(3-methyl-2H-triazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 140788878

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[(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-(4-tert-butyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-tert-butyl-5-[(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-(4-tert-butyl-2-pyridinyl)carbazole (CID 162503388) is 2-[3-tert-butyl-5-[(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-(4-tert-butyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-tert-butyl-5-[(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-(4-tert-butyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-tert-butyl-5-[(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-(4-tert-butyl-2-pyridinyl)carbazole is [2H]c1c([2H])c([2H])c(N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)C)c3)[C@@H]3C2C2C[C@H]3C(C)C2C)c([2H])c1[2H].
What is the InChIKey of 2-[3-tert-butyl-5-[(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-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is OWIWSQYRUBIPSA-MEURIAPTSA-N. The full InChI is InChI=1S/C47H52N4O/c1-29-30(2)40-27-39(29)44-45(40)50(28-49(44)33-14-10-9-11-15-33)34-22-32(47(6,7)8)23-36(25-34)52-35-18-19-38-37-16-12-13-17-41(37)51(42(38)26-35)43-24-31(20-21-48-43)46(3,4)5/h9-26,29-30,39-40,44-45H,27-28H2,1-8H3/t29?,30?,39?,40-,44?,45-/m0/s1/i9D,10D,11D,14D,15D.
What are the key properties of 2-[3-tert-butyl-5-[(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-(4-tert-butyl-2-pyridinyl)carbazole?
2-[3-tert-butyl-5-[(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-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 693.99 g/mol, XLogP of 11.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[(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-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 162503388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).