6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one

C30H17N3O — CID 134604690

IUPAC6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
SMILESO=C1c2cccnc2-c2nccc3c2c1nc1ccc(-c2cccc(-c4ccccc4)c2)cc13
InChIInChI=1S/C30H17N3O/c34-30-23-10-5-14-31-27(23)28-26-22(13-15-32-28)24-17-21(11-12-25(24)33-29(26)30)20-9-4-8-19(16-20)18-6-2-1-3-7-18/h1-17H
InChIKeyCLXGKAXNGCBBJT-UHFFFAOYSA-N
MW435.49 g/mol
LogP6.72
Rot. Bonds2

About 6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one

6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one (PubChem CID 134604690) has the molecular formula C30H17N3O and a molecular weight of 435.49 g/mol. Its IUPAC name is 6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one.

Molecular Properties

Compound Name6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
PubChem CID134604690
Molecular FormulaC30H17N3O
Molecular Weight435.49 g/mol
Exact Mass435.14
IUPAC Name6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
SMILESO=C1c2cccnc2-c2nccc3c2c1nc1ccc(-c2cccc(-c4ccccc4)c2)cc13
InChIInChI=1S/C30H17N3O/c34-30-23-10-5-14-31-27(23)28-26-22(13-15-32-28)24-17-21(11-12-25(24)33-29(26)30)20-9-4-8-19(16-20)18-6-2-1-3-7-18/h1-17H
InChIKeyCLXGKAXNGCBBJT-UHFFFAOYSA-N
XLogP6.72
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-phenylcarbazol-9-yl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
CID 147718038
10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
CID 23245300
29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene
CID 171043591
3-hydroxy-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one
CID 136734684
5-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
CID 177439145
6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one
CID 148613391
2,12,17-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one
CID 122207278
6-[3-[6-(3-quinolin-6-ylphenyl)phenanthren-1-yl]phenyl]quinoline
CID 121287344
5-methyl-6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one
CID 102226712
22-[3-(4-pyridin-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474705
5-hydroxy-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one
CID 136734685
2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-10-pyridin-2-ylphenanthridine
CID 146549323

Frequently Asked Questions

What is the IUPAC name of 6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one?
The IUPAC name of 6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one (CID 134604690) is 6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one.
What is the SMILES notation for 6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one?
The canonical SMILES for 6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one is O=C1c2cccnc2-c2nccc3c2c1nc1ccc(-c2cccc(-c4ccccc4)c2)cc13.
What is the InChIKey of 6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one?
The InChIKey is CLXGKAXNGCBBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17N3O/c34-30-23-10-5-14-31-27(23)28-26-22(13-15-32-28)24-17-21(11-12-25(24)33-29(26)30)20-9-4-8-19(16-20)18-6-2-1-3-7-18/h1-17H.
What are the key properties of 6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one?
6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one has a molecular weight of 435.49 g/mol, XLogP of 6.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one is sourced from PubChem (CID 134604690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).