14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene

C39H31N3O — CID 177119945

IUPAC14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
SMILESCc1c2ccccc2n2c3cc4ccccc4cc3c3nc(Oc4cc(C(C)(C)C)cc(-c5ccccc5)n4)ccc3c12
InChIInChI=1S/C39H31N3O/c1-24-29-16-10-11-17-33(29)42-34-21-27-15-9-8-14-26(27)20-31(34)37-30(38(24)42)18-19-35(41-37)43-36-23-28(39(2,3)4)22-32(40-36)25-12-6-5-7-13-25/h5-23H,1-4H3
InChIKeyNAKOQCPKZJLTPT-UHFFFAOYSA-N
MW557.70 g/mol
LogP10.41
Rot. Bonds3

About 14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene

14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene (PubChem CID 177119945) has the molecular formula C39H31N3O and a molecular weight of 557.70 g/mol. Its IUPAC name is 14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene.

Molecular Properties

Compound Name14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
PubChem CID177119945
Molecular FormulaC39H31N3O
Molecular Weight557.70 g/mol
Exact Mass557.25
IUPAC Name14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
SMILESCc1c2ccccc2n2c3cc4ccccc4cc3c3nc(Oc4cc(C(C)(C)C)cc(-c5ccccc5)n4)ccc3c12
InChIInChI=1S/C39H31N3O/c1-24-29-16-10-11-17-33(29)42-34-21-27-15-9-8-14-26(27)20-31(34)37-30(38(24)42)18-19-35(41-37)43-36-23-28(39(2,3)4)22-32(40-36)25-12-6-5-7-13-25/h5-23H,1-4H3
InChIKeyNAKOQCPKZJLTPT-UHFFFAOYSA-N
XLogP10.41
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene with MolForge

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Related Compounds

9-methyl-2,13,15-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene
CID 177119953
5-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-2,3-dimethyl-7-naphthalen-2-ylthieno[2,3-c]pyridine
CID 176865290
6-(4-tert-butylphenyl)-12-methylindolo[2,1-a]isoquinoline
CID 71484408
12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene
CID 170235573
5-iodo-6-(4-methoxyphenyl)-7-methylindolo[1,2-a]quinoline
CID 139091933
3-phenyl-5-[(6-phenyl-2-pyridinyl)oxy]-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 168734010
2,18-diazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(32),3,5,7,9,11,13(34),14,16,19,21,23,25,27,29(33),30-hexadecaene
CID 171595191
15-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene
CID 162507206
4-(4,6-diphenylpyrimidin-2-yl)-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene
CID 118330731
2-[4-tert-butyl-6-[9,11-ditert-butyl-3-(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-2-yl]oxy-2-pyridinyl]-4-phenylphenol
CID 162494108
6-tert-butyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18,20,22,25,27,29-pentadecaene
CID 176726906
2-[9-(4,6-diphenyl-2-pyridinyl)carbazol-2-yl]oxy-4,5-dimethylquinolin-8-ol
CID 176606407

Frequently Asked Questions

What is the IUPAC name of 14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
The IUPAC name of 14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene (CID 177119945) is 14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene.
What is the SMILES notation for 14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
The canonical SMILES for 14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene is Cc1c2ccccc2n2c3cc4ccccc4cc3c3nc(Oc4cc(C(C)(C)C)cc(-c5ccccc5)n4)ccc3c12.
What is the InChIKey of 14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
The InChIKey is NAKOQCPKZJLTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N3O/c1-24-29-16-10-11-17-33(29)42-34-21-27-15-9-8-14-26(27)20-31(34)37-30(38(24)42)18-19-35(41-37)43-36-23-28(39(2,3)4)22-32(40-36)25-12-6-5-7-13-25/h5-23H,1-4H3.
What are the key properties of 14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 557.70 g/mol, XLogP of 10.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 177119945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).