10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene

C22H13N3 — CID 10087308

IUPAC10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene
SMILESc1ccc(-c2nc3c4ccccc4c4nccc5ccn2c3c54)cc1
InChIInChI=1S/C22H13N3/c1-2-6-15(7-3-1)22-24-20-17-9-5-4-8-16(17)19-18-14(10-12-23-19)11-13-25(22)21(18)20/h1-13H
InChIKeyDTKZGHQRESIQBH-UHFFFAOYSA-N
MW319.37 g/mol
LogP5.29
Rot. Bonds1

About 10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene

10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene (PubChem CID 10087308) has the molecular formula C22H13N3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene.

Molecular Properties

Compound Name10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene
PubChem CID10087308
Molecular FormulaC22H13N3
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Name10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene
SMILESc1ccc(-c2nc3c4ccccc4c4nccc5ccn2c3c54)cc1
InChIInChI=1S/C22H13N3/c1-2-6-15(7-3-1)22-24-20-17-9-5-4-8-16(17)19-18-14(10-12-23-19)11-13-25(22)21(18)20/h1-13H
InChIKeyDTKZGHQRESIQBH-UHFFFAOYSA-N
XLogP5.29
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.37
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene with MolForge

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Related Compounds

8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene
CID 177109447
1-bromo-3-phenylimidazo[5,1-a]isoquinoline
CID 132583639
4,6-dimethyl-10-phenyl-8,9,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene
CID 170236552
20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170233692
3,5,20-trimethyl-14-phenyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
CID 170231475
21,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170233569
3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
CID 139176008
12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene
CID 170236585
22,24-dimethyl-9-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene
CID 170232828
(2-phenylphenanthro[9,10-d]imidazol-3-yl) acetate
CID 14029044
5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
CID 129269074
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 164845521

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene?
The IUPAC name of 10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene (CID 10087308) is 10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene.
What is the SMILES notation for 10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene?
The canonical SMILES for 10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene is c1ccc(-c2nc3c4ccccc4c4nccc5ccn2c3c54)cc1.
What is the InChIKey of 10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene?
The InChIKey is DTKZGHQRESIQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3/c1-2-6-15(7-3-1)22-24-20-17-9-5-4-8-16(17)19-18-14(10-12-23-19)11-13-25(22)21(18)20/h1-13H.
What are the key properties of 10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene?
10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene has a molecular weight of 319.37 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene is sourced from PubChem (CID 10087308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).