9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene

C52H33N3 — CID 164528222

IUPAC9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
SMILESc1ccc(-c2cccc(-c3ccccc3)c2-c2cc(-c3c(-c4ccccc4)cccc3-c3ccccc3)c3c4ccncc4n4c5cnccc5c2c34)cc1
InChIInChI=1S/C52H33N3/c1-5-15-34(16-6-1)38-23-13-24-39(35-17-7-2-8-18-35)48(38)44-31-45(49-40(36-19-9-3-10-20-36)25-14-26-41(49)37-21-11-4-12-22-37)51-43-28-30-54-33-47(43)55-46-32-53-29-27-42(46)50(44)52(51)55/h1-33H
InChIKeyQSPIOWPQEXWSHN-UHFFFAOYSA-N
MW699.86 g/mol
LogP13.63
Rot. Bonds6

About 9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene

9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene (PubChem CID 164528222) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene.

Molecular Properties

Compound Name9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
PubChem CID164528222
Molecular FormulaC52H33N3
Molecular Weight699.86 g/mol
Exact Mass699.27
IUPAC Name9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
SMILESc1ccc(-c2cccc(-c3ccccc3)c2-c2cc(-c3c(-c4ccccc4)cccc3-c3ccccc3)c3c4ccncc4n4c5cnccc5c2c34)cc1
InChIInChI=1S/C52H33N3/c1-5-15-34(16-6-1)38-23-13-24-39(35-17-7-2-8-18-35)48(38)44-31-45(49-40(36-19-9-3-10-20-36)25-14-26-41(49)37-21-11-4-12-22-37)51-43-28-30-54-33-47(43)55-46-32-53-29-27-42(46)50(44)52(51)55/h1-33H
InChIKeyQSPIOWPQEXWSHN-UHFFFAOYSA-N
XLogP13.63
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.86
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene with MolForge

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Related Compounds

10-(4-dibenzofuran-1-ylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 164528253
ethane;10-[4-(4-phenylphenyl)phenyl]-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 164528208
6,14-bis(2-phenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
CID 164528269
10-dibenzothiophen-1-yl-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 164528197
6,21-bis(2,3-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
CID 164809391
bis(9-[6-carbazol-9-yl-2-(2,6-diphenylphenyl)pyrimidin-4-yl]carbazole);bis(9-[2-(2,6-diphenylphenyl)-6-pyrido[3,4-b]indol-9-ylpyrimidin-4-yl]pyrido[3,4-b]indole)
CID 165011773
10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 164528261
10-(2,6-dimethylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 164528250
17,17-dimethyl-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.018,23]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),18,20,22-dodecaen-24-one
CID 164527812
24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one
CID 164528151
12-phenyl-12,19,22,25-tetrazaoctacyclo[13.13.1.13,7.02,13.016,21.022,29.023,28.011,30]triaconta-1(29),2(13),3,5,7(30),8,10,14,16(21),17,19,23(28),24,26-tetradecaene
CID 164528206
6,14-dipyridin-3-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
CID 146376314

Frequently Asked Questions

What is the IUPAC name of 9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene?
The IUPAC name of 9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene (CID 164528222) is 9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene.
What is the SMILES notation for 9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene?
The canonical SMILES for 9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene is c1ccc(-c2cccc(-c3ccccc3)c2-c2cc(-c3c(-c4ccccc4)cccc3-c3ccccc3)c3c4ccncc4n4c5cnccc5c2c34)cc1.
What is the InChIKey of 9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene?
The InChIKey is QSPIOWPQEXWSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c1-5-15-34(16-6-1)38-23-13-24-39(35-17-7-2-8-18-35)48(38)44-31-45(49-40(36-19-9-3-10-20-36)25-14-26-41(49)37-21-11-4-12-22-37)51-43-28-30-54-33-47(43)55-46-32-53-29-27-42(46)50(44)52(51)55/h1-33H.
What are the key properties of 9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene?
9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene has a molecular weight of 699.86 g/mol, XLogP of 13.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene is sourced from PubChem (CID 164528222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).