10,14-bis(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene

C31H23N3O2 — CID 132569874

IUPAC10,14-bis(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCOc1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccc(OC)cc5)c4nc32)cc1
InChIInChI=1S/C31H23N3O2/c1-35-22-15-11-20(12-16-22)33-28-9-5-3-7-24(28)26-19-27-25-8-4-6-10-29(25)34(31(27)32-30(26)33)21-13-17-23(36-2)18-14-21/h3-19H,1-2H3
InChIKeyITZQXGDYYBSGCE-UHFFFAOYSA-N
MW469.54 g/mol
LogP7.29
Rot. Bonds4

About 10,14-bis(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene

10,14-bis(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 132569874) has the molecular formula C31H23N3O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 10,14-bis(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name10,14-bis(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID132569874
Molecular FormulaC31H23N3O2
Molecular Weight469.54 g/mol
Exact Mass469.18
IUPAC Name10,14-bis(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCOc1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccc(OC)cc5)c4nc32)cc1
InChIInChI=1S/C31H23N3O2/c1-35-22-15-11-20(12-16-22)33-28-9-5-3-7-24(28)26-19-27-25-8-4-6-10-29(25)34(31(27)32-30(26)33)21-13-17-23(36-2)18-14-21/h3-19H,1-2H3
InChIKeyITZQXGDYYBSGCE-UHFFFAOYSA-N
XLogP7.29
TPSA41.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10,14-bis(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,14-bis(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 10,14-bis(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 132569874) is 10,14-bis(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 10,14-bis(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 10,14-bis(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene is COc1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccc(OC)cc5)c4nc32)cc1.
What is the InChIKey of 10,14-bis(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is ITZQXGDYYBSGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O2/c1-35-22-15-11-20(12-16-22)33-28-9-5-3-7-24(28)26-19-27-25-8-4-6-10-29(25)34(31(27)32-30(26)33)21-13-17-23(36-2)18-14-21/h3-19H,1-2H3.
What are the key properties of 10,14-bis(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
10,14-bis(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 469.54 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,14-bis(4-methoxyphenyl)-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 132569874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).