4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C30H21N3 — CID 71110335

IUPAC4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESc1ccc(-c2ccc3c(n2)N2c4nc(-c5ccccc5)ccc4Cc4cccc(c42)C3)cc1
InChIInChI=1S/C30H21N3/c1-3-8-20(9-4-1)26-16-14-24-18-22-12-7-13-23-19-25-15-17-27(21-10-5-2-6-11-21)32-30(25)33(28(22)23)29(24)31-26/h1-17H,18-19H2
InChIKeyJCVUQHLJEJOAES-UHFFFAOYSA-N
MW423.52 g/mol
LogP7.09
Rot. Bonds2

About 4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 71110335) has the molecular formula C30H21N3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID71110335
Molecular FormulaC30H21N3
Molecular Weight423.52 g/mol
Exact Mass423.17
IUPAC Name4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESc1ccc(-c2ccc3c(n2)N2c4nc(-c5ccccc5)ccc4Cc4cccc(c42)C3)cc1
InChIInChI=1S/C30H21N3/c1-3-8-20(9-4-1)26-16-14-24-18-22-12-7-13-23-19-25-15-17-27(21-10-5-2-6-11-21)32-30(25)33(28(22)23)29(24)31-26/h1-17H,18-19H2
InChIKeyJCVUQHLJEJOAES-UHFFFAOYSA-N
XLogP7.09
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

11-tert-butyl-4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 71110213
8,8,14,14-tetramethyl-4-(4-methylphenyl)-18-phenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 140926258
2-phenyl-6-[9-(6-phenyl-2-pyridinyl)-10H-anthracen-9-yl]pyridine
CID 71261610
8,8,14,14-tetramethyl-4,18-diphenyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 140926242
3-(6-phenyl-2-pyridinyl)-6-[6-(6-phenyl-2-pyridinyl)pyridazin-3-yl]pyridazine
CID 67041293
2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine
CID 84720759
1,26-diazaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
CID 167548940
8-methyl-4-phenyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
CID 134501809
2-[3-(9H-fluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158076538
bicyclo[8.1.0]undeca-1,3,5,7,9-pentaene
CID 91124939
4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;tris(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);14-phenyl-6-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;tris(2-phenylpyridine);platinum(2+)
CID 169431690
1,26-diazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
CID 167534650

Frequently Asked Questions

What is the IUPAC name of 4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The IUPAC name of 4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 71110335) is 4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The canonical SMILES for 4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is c1ccc(-c2ccc3c(n2)N2c4nc(-c5ccccc5)ccc4Cc4cccc(c42)C3)cc1.
What is the InChIKey of 4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The InChIKey is JCVUQHLJEJOAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3/c1-3-8-20(9-4-1)26-16-14-24-18-22-12-7-13-23-19-25-15-17-27(21-10-5-2-6-11-21)32-30(25)33(28(22)23)29(24)31-26/h1-17H,18-19H2.
What are the key properties of 4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 423.52 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-diphenyl-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 71110335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).