3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene

C29H26N4 — CID 140948571

IUPAC3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3ccccc3c3cc4nccnc4cc3n12
InChIInChI=1S/C29H26N4/c1-17(2)19-10-7-11-20(18(3)4)28(19)27-16-32-29-22-9-6-5-8-21(22)23-14-24-25(31-13-12-30-24)15-26(23)33(27)29/h5-18H,1-4H3
InChIKeyJDOSRNLHWHXRMB-UHFFFAOYSA-N
MW430.56 g/mol
LogP7.50
Rot. Bonds3

About 3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene

3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene (PubChem CID 140948571) has the molecular formula C29H26N4 and a molecular weight of 430.56 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
PubChem CID140948571
Molecular FormulaC29H26N4
Molecular Weight430.56 g/mol
Exact Mass430.22
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3ccccc3c3cc4nccnc4cc3n12
InChIInChI=1S/C29H26N4/c1-17(2)19-10-7-11-20(18(3)4)28(19)27-16-32-29-22-9-6-5-8-21(22)23-14-24-25(31-13-12-30-24)15-26(23)33(27)29/h5-18H,1-4H3
InChIKeyJDOSRNLHWHXRMB-UHFFFAOYSA-N
XLogP7.50
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 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

3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 140948797
3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol
CID 135379681
7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine
CID 66827176
3-[2,6-di(propan-2-yl)phenyl]-11-[(6-phenoxy-2-pyridinyl)oxy]imidazo[1,2-f]phenanthridine
CID 140593578
3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one
CID 135379616
3-[2,6-di(propan-2-yl)phenyl]-11-[2-(3-pyridin-2-yloxyphenyl)propan-2-yl]imidazo[1,2-f]phenanthridine
CID 140593309
CID 58262191
CID 58262191
3-[2,6-di(propan-2-yl)phenyl]-11-[[3-[2,6-di(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-id-11-yl]oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 140593918
3-[2,6-di(propan-2-yl)phenyl]-9-[6-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610852
3-[2,6-bis(2-methylpropyl)phenyl]-12-propan-2-ylimidazo[1,2-f]phenanthridine;ethane
CID 145008568
3-(2,3,4,5,6-pentamethylphenyl)imidazo[1,2-f]phenanthridine
CID 58162799
7-methyl-3-(2,3,4,5,6-pentamethylphenyl)imidazo[1,2-f]phenanthridine
CID 58163242

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene (CID 140948571) is 3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene is CC(C)c1cccc(C(C)C)c1-c1cnc2c3ccccc3c3cc4nccnc4cc3n12.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The InChIKey is JDOSRNLHWHXRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4/c1-17(2)19-10-7-11-20(18(3)4)28(19)27-16-32-29-22-9-6-5-8-21(22)23-14-24-25(31-13-12-30-24)15-26(23)33(27)29/h5-18H,1-4H3.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene has a molecular weight of 430.56 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 140948571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).