3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]phenyl]-N-phenylaniline

C47H43N3O — CID 164939780

IUPAC3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]phenyl]-N-phenylaniline
SMILESCC(C)(C)Cc1ccc2c(ccc3c4ccnc(-c5cccc(N(c6ccccc6)c6cccc(-c7cc(C(C)(C)C)ccn7)c6)c5)c4oc23)c1
InChIInChI=1S/C47H43N3O/c1-46(2,3)30-31-18-20-39-32(26-31)19-21-40-41-23-25-49-43(45(41)51-44(39)40)34-13-11-17-38(28-34)50(36-14-8-7-9-15-36)37-16-10-12-33(27-37)42-29-35(22-24-48-42)47(4,5)6/h7-29H,30H2,1-6H3
InChIKeyOINWPLQRIOBMRE-UHFFFAOYSA-N
MW665.88 g/mol
LogP13.22
Rot. Bonds6

About 3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]phenyl]-N-phenylaniline

3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]phenyl]-N-phenylaniline (PubChem CID 164939780) has the molecular formula C47H43N3O and a molecular weight of 665.88 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]phenyl]-N-phenylaniline
PubChem CID164939780
Molecular FormulaC47H43N3O
Molecular Weight665.88 g/mol
Exact Mass665.34
IUPAC Name3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]phenyl]-N-phenylaniline
SMILESCC(C)(C)Cc1ccc2c(ccc3c4ccnc(-c5cccc(N(c6ccccc6)c6cccc(-c7cc(C(C)(C)C)ccn7)c6)c5)c4oc23)c1
InChIInChI=1S/C47H43N3O/c1-46(2,3)30-31-18-20-39-32(26-31)19-21-40-41-23-25-49-43(45(41)51-44(39)40)34-13-11-17-38(28-34)50(36-14-8-7-9-15-36)37-16-10-12-33(27-37)42-29-35(22-24-48-42)47(4,5)6/h7-29H,30H2,1-6H3
InChIKeyOINWPLQRIOBMRE-UHFFFAOYSA-N
XLogP13.22
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.88
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]phenyl]-N-phenylaniline with MolForge

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Related Compounds

3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]benzene-2-id-1-yl]-N-phenylbenzene-2-id-1-amine;platinum(2+)
CID 164939779
15-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;platinum(2+)
CID 164939669
N-(3-phenylphenyl)-N-(4-phenylphenyl)-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-5-amine
CID 167171774
4-tert-butyl-2-(6-phenyldibenzofuran-4-yl)pyridine
CID 166573800
4-tert-butyl-2-[3-(4-tert-butyl-2-pyridinyl)phenyl]-6-phenylpyridine
CID 170196288
tris(4-tert-butyl-2-(3-phenylphenyl)pyridine);iridium(3+)
CID 161156371
10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-[1]benzofuro[3,2-h]isoquinoline
CID 172522614
4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline
CID 156787409
10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-[1]benzofuro[2,3-f]quinoline
CID 172522572
4-tert-butyl-2-[4-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]naphthalen-2-yl]pyridine
CID 155643269
N,N-bis(4-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-3-(3-phenylphenyl)aniline
CID 170272186
8-N,10-N-diphenyl-8-N,10-N-bis(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8,10-diamine
CID 166856374

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]phenyl]-N-phenylaniline?
The IUPAC name of 3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]phenyl]-N-phenylaniline (CID 164939780) is 3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]phenyl]-N-phenylaniline.
What is the SMILES notation for 3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]phenyl]-N-phenylaniline?
The canonical SMILES for 3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]phenyl]-N-phenylaniline is CC(C)(C)Cc1ccc2c(ccc3c4ccnc(-c5cccc(N(c6ccccc6)c6cccc(-c7cc(C(C)(C)C)ccn7)c6)c5)c4oc23)c1.
What is the InChIKey of 3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]phenyl]-N-phenylaniline?
The InChIKey is OINWPLQRIOBMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43N3O/c1-46(2,3)30-31-18-20-39-32(26-31)19-21-40-41-23-25-49-43(45(41)51-44(39)40)34-13-11-17-38(28-34)50(36-14-8-7-9-15-36)37-16-10-12-33(27-37)42-29-35(22-24-48-42)47(4,5)6/h7-29H,30H2,1-6H3.
What are the key properties of 3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]phenyl]-N-phenylaniline?
3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]phenyl]-N-phenylaniline has a molecular weight of 665.88 g/mol, XLogP of 13.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]phenyl]-N-phenylaniline is sourced from PubChem (CID 164939780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).