10-[(1S)-1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-5-[1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene

C55H58N4 — CID 154622356

IUPAC10-[(1S)-1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-5-[1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
SMILESCC(C)(C)c1ccnc(C(C)(c2ccccc2)c2ccc3c(c2)c2nc([C@](C)(c4ccccc4)c4cc(C(C)(C)C)ccn4)c4n2c2c(cccc32)C(C)(C)C4(C)C)c1
InChIInChI=1S/C55H58N4/c1-50(2,3)37-28-30-56-44(33-37)54(11,35-20-15-13-16-21-35)39-26-27-40-41-24-19-25-43-46(41)59-48(53(9,10)52(43,7)8)47(58-49(59)42(40)32-39)55(12,36-22-17-14-18-23-36)45-34-38(29-31-57-45)51(4,5)6/h13-34H,1-12H3/t54?,55-/m1/s1
InChIKeySCWQEAHMQDZDJL-YAYDSLFLSA-N
MW775.10 g/mol
LogP13.30
Rot. Bonds6

About 10-[(1S)-1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-5-[1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene

10-[(1S)-1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-5-[1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene (PubChem CID 154622356) has the molecular formula C55H58N4 and a molecular weight of 775.10 g/mol. Its IUPAC name is 10-[(1S)-1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-5-[1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene.

Molecular Properties

Compound Name10-[(1S)-1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-5-[1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
PubChem CID154622356
Molecular FormulaC55H58N4
Molecular Weight775.10 g/mol
Exact Mass774.47
IUPAC Name10-[(1S)-1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-5-[1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
SMILESCC(C)(C)c1ccnc(C(C)(c2ccccc2)c2ccc3c(c2)c2nc([C@](C)(c4ccccc4)c4cc(C(C)(C)C)ccn4)c4n2c2c(cccc32)C(C)(C)C4(C)C)c1
InChIInChI=1S/C55H58N4/c1-50(2,3)37-28-30-56-44(33-37)54(11,35-20-15-13-16-21-35)39-26-27-40-41-24-19-25-43-46(41)59-48(53(9,10)52(43,7)8)47(58-49(59)42(40)32-39)55(12,36-22-17-14-18-23-36)45-34-38(29-31-57-45)51(4,5)6/h13-34H,1-12H3/t54?,55-/m1/s1
InChIKeySCWQEAHMQDZDJL-YAYDSLFLSA-N
XLogP13.30
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.10
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
CID 118933036
2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole
CID 162782020
4-tert-butyl-2-[1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-6-(2-phenylpropan-2-yl)pyridine
CID 168787601
26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene
CID 122393458
12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
CID 172504692
19-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-1,9,23-triazadecacyclo[29.10.1.02,7.08,24.09,22.010,15.016,21.025,30.035,42.036,41]dotetraconta-2,4,6,8(24),10,12,14,16(21),17,19,22,25,27,29,31(42),32,34,36,38,40-icosaene
CID 168811501
(19R)-7,11,15,22,22,23,23-heptamethyl-7,19-diphenyl-8,11,15,18,30,31-hexaza-13λ4-iridaoctacyclo[18.10.1.12,6.03,28.08,12.014,18.021,30.024,29]dotriaconta-1(31),2,4,6(32),9,12,13,16,20,24,26,28-dodecaene
CID 154622260
12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
CID 140825545
10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 153277940
18-tert-butyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene
CID 169015236
11-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-2,3-bis(2-methylphenyl)imidazo[1,2-f]phenanthridine
CID 163471213
3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene
CID 168811556

Frequently Asked Questions

What is the IUPAC name of 10-[(1S)-1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-5-[1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?
The IUPAC name of 10-[(1S)-1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-5-[1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene (CID 154622356) is 10-[(1S)-1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-5-[1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene.
What is the SMILES notation for 10-[(1S)-1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-5-[1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?
The canonical SMILES for 10-[(1S)-1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-5-[1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene is CC(C)(C)c1ccnc(C(C)(c2ccccc2)c2ccc3c(c2)c2nc([C@](C)(c4ccccc4)c4cc(C(C)(C)C)ccn4)c4n2c2c(cccc32)C(C)(C)C4(C)C)c1.
What is the InChIKey of 10-[(1S)-1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-5-[1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?
The InChIKey is SCWQEAHMQDZDJL-YAYDSLFLSA-N. The full InChI is InChI=1S/C55H58N4/c1-50(2,3)37-28-30-56-44(33-37)54(11,35-20-15-13-16-21-35)39-26-27-40-41-24-19-25-43-46(41)59-48(53(9,10)52(43,7)8)47(58-49(59)42(40)32-39)55(12,36-22-17-14-18-23-36)45-34-38(29-31-57-45)51(4,5)6/h13-34H,1-12H3/t54?,55-/m1/s1.
What are the key properties of 10-[(1S)-1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-5-[1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?
10-[(1S)-1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-5-[1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene has a molecular weight of 775.10 g/mol, XLogP of 13.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1S)-1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-5-[1-(4-tert-butyl-2-pyridinyl)-1-phenylethyl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene is sourced from PubChem (CID 154622356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).