25-phenyl-2,9,17-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one

C28H17N3O — CID 165126176

IUPAC25-phenyl-2,9,17-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one
SMILESO=c1c2ccccc2c(-c2ccccc2)c2n1c1ccccc1c1nc3ccccc3n12
InChIInChI=1S/C28H17N3O/c32-28-20-13-5-4-12-19(20)25(18-10-2-1-3-11-18)27-30-24-17-9-7-15-22(24)29-26(30)21-14-6-8-16-23(21)31(27)28/h1-17H
InChIKeyMLGOXDWFTZXNDD-UHFFFAOYSA-N
MW411.46 g/mol
LogP6.07
Rot. Bonds1

About 25-phenyl-2,9,17-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one

25-phenyl-2,9,17-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one (PubChem CID 165126176) has the molecular formula C28H17N3O and a molecular weight of 411.46 g/mol. Its IUPAC name is 25-phenyl-2,9,17-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one.

Molecular Properties

Compound Name25-phenyl-2,9,17-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one
PubChem CID165126176
Molecular FormulaC28H17N3O
Molecular Weight411.46 g/mol
Exact Mass411.14
IUPAC Name25-phenyl-2,9,17-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one
SMILESO=c1c2ccccc2c(-c2ccccc2)c2n1c1ccccc1c1nc3ccccc3n12
InChIInChI=1S/C28H17N3O/c32-28-20-13-5-4-12-19(20)25(18-10-2-1-3-11-18)27-30-24-17-9-7-15-22(24)29-26(30)21-14-6-8-16-23(21)31(27)28/h1-17H
InChIKeyMLGOXDWFTZXNDD-UHFFFAOYSA-N
XLogP6.07
TPSA38.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 56.07
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 25-phenyl-2,9,17-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one with MolForge

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Related Compounds

25-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11,13,15,19,21,23-undecaen-18-one
CID 165126070
10-(10-phenylanthracen-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037532
21-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19(24),20,22-undecaen-18-one
CID 165126102
13-phenyl-3,10,23,30-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17,19,21,24,26,28-tetradecaene
CID 138474670
11-(2,6-dichlorophenyl)-6-phenylbenzimidazolo[1,2-b]isoquinoline
CID 11015658
5-phosphanylbenzimidazolo[1,2-c]quinazolin-6-one
CID 71176384
10-(11-phenyltetracen-5-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037765
6-[4-(10-methylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline
CID 143486488
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one
CID 165126136
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
2-(9,10-diphenylanthracen-2-yl)-6-methylbenzimidazolo[1,2-c]quinazoline
CID 129257054
20,25-diphenyl-2,9,19,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaen-24-one
CID 165126004

Frequently Asked Questions

What is the IUPAC name of 25-phenyl-2,9,17-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one?
The IUPAC name of 25-phenyl-2,9,17-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one (CID 165126176) is 25-phenyl-2,9,17-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one.
What is the SMILES notation for 25-phenyl-2,9,17-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one?
The canonical SMILES for 25-phenyl-2,9,17-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one is O=c1c2ccccc2c(-c2ccccc2)c2n1c1ccccc1c1nc3ccccc3n12.
What is the InChIKey of 25-phenyl-2,9,17-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one?
The InChIKey is MLGOXDWFTZXNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3O/c32-28-20-13-5-4-12-19(20)25(18-10-2-1-3-11-18)27-30-24-17-9-7-15-22(24)29-26(30)21-14-6-8-16-23(21)31(27)28/h1-17H.
What are the key properties of 25-phenyl-2,9,17-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one?
25-phenyl-2,9,17-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one has a molecular weight of 411.46 g/mol, XLogP of 6.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 25-phenyl-2,9,17-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one is sourced from PubChem (CID 165126176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).