2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide

C39H40N4O2 — CID 166808421

IUPAC2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(C(C)(C)C)c1
InChIInChI=1S/C39H40N4O2/c1-38(2,3)25-18-19-41-36(22-25)43-34-15-11-9-12-30(34)31-17-16-28(24-35(31)43)45-29-21-26(39(4,5)6)20-27(23-29)42-33-14-10-8-13-32(33)37(44)40-7/h8-24,42H,1-7H3,(H,40,44)
InChIKeyUGJNANUNHVNKRL-UHFFFAOYSA-N
MW596.78 g/mol
LogP9.67
Rot. Bonds6

About 2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide

2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide (PubChem CID 166808421) has the molecular formula C39H40N4O2 and a molecular weight of 596.78 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide
PubChem CID166808421
Molecular FormulaC39H40N4O2
Molecular Weight596.78 g/mol
Exact Mass596.32
IUPAC Name2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(C(C)(C)C)c1
InChIInChI=1S/C39H40N4O2/c1-38(2,3)25-18-19-41-36(22-25)43-34-15-11-9-12-30(34)31-17-16-28(24-35(31)43)45-29-21-26(39(4,5)6)20-27(23-29)42-33-14-10-8-13-32(33)37(44)40-7/h8-24,42H,1-7H3,(H,40,44)
InChIKeyUGJNANUNHVNKRL-UHFFFAOYSA-N
XLogP9.67
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-[4-tert-butyl-2,6-bis[4-fluoro-3,5-di(propan-2-yl)phenyl]phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
CID 172530436
1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-(trideuteriomethyl)benzene-1,2-diamine
CID 164725490
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine
CID 172530682
2-[3-tert-butyl-5-(3-methyl-2H-triazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 140788878
2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 167415388
2-[3-tert-butyl-5-(6-tert-butyl-2,3-dihydrobenzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155606685
5-N-tert-butyl-4-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-4,5-diamine
CID 176735542
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-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176775981
2-N-[2,6-bis(2-methylpropyl)phenyl]-1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine
CID 138559355
1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N,4,5-tris(2,4,6-trimethylphenyl)benzene-1,2-diamine
CID 176782780

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide?
The IUPAC name of 2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide (CID 166808421) is 2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide.
What is the SMILES notation for 2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide?
The canonical SMILES for 2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide?
The InChIKey is UGJNANUNHVNKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O2/c1-38(2,3)25-18-19-41-36(22-25)43-34-15-11-9-12-30(34)31-17-16-28(24-35(31)43)45-29-21-26(39(4,5)6)20-27(23-29)42-33-14-10-8-13-32(33)37(44)40-7/h8-24,42H,1-7H3,(H,40,44).
What are the key properties of 2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide?
2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide has a molecular weight of 596.78 g/mol, XLogP of 9.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyanilino]-N-methylbenzamide is sourced from PubChem (CID 166808421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).