2-[3-[3-(2-bicyclo[2.2.1]heptanyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C40H39N5O — CID 176781807

IUPAC2-[3-[3-(2-bicyclo[2.2.1]heptanyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(C6CC7CCC6C7)c6ncccc65)c4)cc32)c1
InChIInChI=1S/C40H39N5O/c1-40(2,3)28-17-19-41-38(22-28)45-34-11-5-4-10-32(34)33-16-15-31(24-37(33)45)46-30-9-6-8-29(23-30)43-25-44(39-35(43)12-7-18-42-39)36-21-26-13-14-27(36)20-26/h4-12,15-19,22-24,26-27,36H,13-14,20-21,25H2,1-3H3
InChIKeyWETLCLQTRAENAO-UHFFFAOYSA-N
MW605.79 g/mol
LogP9.77
Rot. Bonds5

About 2-[3-[3-(2-bicyclo[2.2.1]heptanyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-(2-bicyclo[2.2.1]heptanyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 176781807) has the molecular formula C40H39N5O and a molecular weight of 605.79 g/mol. Its IUPAC name is 2-[3-[3-(2-bicyclo[2.2.1]heptanyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[3-(2-bicyclo[2.2.1]heptanyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID176781807
Molecular FormulaC40H39N5O
Molecular Weight605.79 g/mol
Exact Mass605.32
IUPAC Name2-[3-[3-(2-bicyclo[2.2.1]heptanyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(C6CC7CCC6C7)c6ncccc65)c4)cc32)c1
InChIInChI=1S/C40H39N5O/c1-40(2,3)28-17-19-41-38(22-28)45-34-11-5-4-10-32(34)33-16-15-31(24-37(33)45)46-30-9-6-8-29(23-30)43-25-44(39-35(43)12-7-18-42-39)36-21-26-13-14-27(36)20-26/h4-12,15-19,22-24,26-27,36H,13-14,20-21,25H2,1-3H3
InChIKeyWETLCLQTRAENAO-UHFFFAOYSA-N
XLogP9.77
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.79
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[3-[1-(4-tert-butyl-2-pyridinyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 176782573
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dicyclohexylcyclohexyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 167345867
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 176782620
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(dideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176635688
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole
CID 159074989
9-(4-tert-butyl-2-pyridinyl)-2-[3-[1-(2,6-dimethyl-4-phenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 176783142
2-[3-[3-[5-(4-tert-butyl-2,6-dimethylphenyl)-2-pyridinyl]-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176782601
2-[3-[3-(1-adamantyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176782830
9-(4-tert-butyl-2-pyridinyl)-2-[3-[1-[2,4,6-tri(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 176783417
2-[3-(6-tert-butyl-3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155606525
11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 169294245
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-dibenzofuran-3-yl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 176783428

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-bicyclo[2.2.1]heptanyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[3-(2-bicyclo[2.2.1]heptanyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 176781807) is 2-[3-[3-(2-bicyclo[2.2.1]heptanyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[3-(2-bicyclo[2.2.1]heptanyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[3-(2-bicyclo[2.2.1]heptanyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(C6CC7CCC6C7)c6ncccc65)c4)cc32)c1.
What is the InChIKey of 2-[3-[3-(2-bicyclo[2.2.1]heptanyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is WETLCLQTRAENAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N5O/c1-40(2,3)28-17-19-41-38(22-28)45-34-11-5-4-10-32(34)33-16-15-31(24-37(33)45)46-30-9-6-8-29(23-30)43-25-44(39-35(43)12-7-18-42-39)36-21-26-13-14-27(36)20-26/h4-12,15-19,22-24,26-27,36H,13-14,20-21,25H2,1-3H3.
What are the key properties of 2-[3-[3-(2-bicyclo[2.2.1]heptanyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
2-[3-[3-(2-bicyclo[2.2.1]heptanyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 605.79 g/mol, XLogP of 9.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-bicyclo[2.2.1]heptanyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 176781807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).