5,16-bis(2-propan-2-ylphenyl)-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1,3,6,8,10,12,14,17,19,21-decaene

C34H30N6 — CID 78023619

IUPAC5,16-bis(2-propan-2-ylphenyl)-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1,3,6,8,10,12,14,17,19,21-decaene
SMILESCC(C)c1ccccc1-n1nnc2c1=c1ccccc1=c1nnn(-c3ccccc3C(C)C)c1=c1ccccc1=2
InChIInChI=1S/C34H30N6/c1-21(2)23-13-9-11-19-29(23)39-33-27-17-7-5-15-25(27)32-34(28-18-8-6-16-26(28)31(33)35-37-39)40(38-36-32)30-20-12-10-14-24(30)22(3)4/h5-22H,1-4H3
InChIKeyNUQZXMXZLFMCCK-UHFFFAOYSA-N
MW522.66 g/mol
LogP6.56
Rot. Bonds4

About 5,16-bis(2-propan-2-ylphenyl)-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1,3,6,8,10,12,14,17,19,21-decaene

5,16-bis(2-propan-2-ylphenyl)-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1,3,6,8,10,12,14,17,19,21-decaene (PubChem CID 78023619) has the molecular formula C34H30N6 and a molecular weight of 522.66 g/mol. Its IUPAC name is 5,16-bis(2-propan-2-ylphenyl)-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1,3,6,8,10,12,14,17,19,21-decaene.

Molecular Properties

Compound Name5,16-bis(2-propan-2-ylphenyl)-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1,3,6,8,10,12,14,17,19,21-decaene
PubChem CID78023619
Molecular FormulaC34H30N6
Molecular Weight522.66 g/mol
Exact Mass522.25
IUPAC Name5,16-bis(2-propan-2-ylphenyl)-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1,3,6,8,10,12,14,17,19,21-decaene
SMILESCC(C)c1ccccc1-n1nnc2c1=c1ccccc1=c1nnn(-c3ccccc3C(C)C)c1=c1ccccc1=2
InChIInChI=1S/C34H30N6/c1-21(2)23-13-9-11-19-29(23)39-33-27-17-7-5-15-25(27)32-34(28-18-8-6-16-26(28)31(33)35-37-39)40(38-36-32)30-20-12-10-14-24(30)22(3)4/h5-22H,1-4H3
InChIKeyNUQZXMXZLFMCCK-UHFFFAOYSA-N
XLogP6.56
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,16-bis(2-propan-2-ylphenyl)-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1,3,6,8,10,12,14,17,19,21-decaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,16-bis(2-propan-2-ylphenyl)-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1,3,6,8,10,12,14,17,19,21-decaene?
The IUPAC name of 5,16-bis(2-propan-2-ylphenyl)-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1,3,6,8,10,12,14,17,19,21-decaene (CID 78023619) is 5,16-bis(2-propan-2-ylphenyl)-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1,3,6,8,10,12,14,17,19,21-decaene.
What is the SMILES notation for 5,16-bis(2-propan-2-ylphenyl)-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1,3,6,8,10,12,14,17,19,21-decaene?
The canonical SMILES for 5,16-bis(2-propan-2-ylphenyl)-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1,3,6,8,10,12,14,17,19,21-decaene is CC(C)c1ccccc1-n1nnc2c1=c1ccccc1=c1nnn(-c3ccccc3C(C)C)c1=c1ccccc1=2.
What is the InChIKey of 5,16-bis(2-propan-2-ylphenyl)-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1,3,6,8,10,12,14,17,19,21-decaene?
The InChIKey is NUQZXMXZLFMCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6/c1-21(2)23-13-9-11-19-29(23)39-33-27-17-7-5-15-25(27)32-34(28-18-8-6-16-26(28)31(33)35-37-39)40(38-36-32)30-20-12-10-14-24(30)22(3)4/h5-22H,1-4H3.
What are the key properties of 5,16-bis(2-propan-2-ylphenyl)-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1,3,6,8,10,12,14,17,19,21-decaene?
5,16-bis(2-propan-2-ylphenyl)-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1,3,6,8,10,12,14,17,19,21-decaene has a molecular weight of 522.66 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,16-bis(2-propan-2-ylphenyl)-3,4,5,14,15,16-hexazapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1,3,6,8,10,12,14,17,19,21-decaene is sourced from PubChem (CID 78023619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).