2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene

C30H22N6 — CID 58462208

IUPAC2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
SMILESCc1ccc(N2c3nc4ccccc4nc3N(c3ccc(C)cc3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C30H22N6/c1-19-11-15-21(16-12-19)35-27-29(33-25-9-5-3-7-23(25)31-27)36(22-17-13-20(2)14-18-22)30-28(35)32-24-8-4-6-10-26(24)34-30/h3-18H,1-2H3
InChIKeyBAMOUKRVTNKLID-UHFFFAOYSA-N
MW466.55 g/mol
LogP7.44
Rot. Bonds2

About 2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene

2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene (PubChem CID 58462208) has the molecular formula C30H22N6 and a molecular weight of 466.55 g/mol. Its IUPAC name is 2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
PubChem CID58462208
Molecular FormulaC30H22N6
Molecular Weight466.55 g/mol
Exact Mass466.19
IUPAC Name2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
SMILESCc1ccc(N2c3nc4ccccc4nc3N(c3ccc(C)cc3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C30H22N6/c1-19-11-15-21(16-12-19)35-27-29(33-25-9-5-3-7-23(25)31-27)36(22-17-13-20(2)14-18-22)30-28(35)32-24-8-4-6-10-26(24)34-30/h3-18H,1-2H3
InChIKeyBAMOUKRVTNKLID-UHFFFAOYSA-N
XLogP7.44
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The IUPAC name of 2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene (CID 58462208) is 2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for 2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The canonical SMILES for 2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene is Cc1ccc(N2c3nc4ccccc4nc3N(c3ccc(C)cc3)c3nc4ccccc4nc32)cc1.
What is the InChIKey of 2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The InChIKey is BAMOUKRVTNKLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N6/c1-19-11-15-21(16-12-19)35-27-29(33-25-9-5-3-7-23(25)31-27)36(22-17-13-20(2)14-18-22)30-28(35)32-24-8-4-6-10-26(24)34-30/h3-18H,1-2H3.
What are the key properties of 2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene has a molecular weight of 466.55 g/mol, XLogP of 7.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 58462208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).