17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene

C33H24N2 — CID 102131833

IUPAC17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
SMILESCc1ccc(-c2nc3cc4c5ccccc5c5ccccc5c4cn3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C33H24N2/c1-21-11-15-23(16-12-21)32-33(24-17-13-22(2)14-18-24)35-20-30-28-10-6-4-8-26(28)25-7-3-5-9-27(25)29(30)19-31(35)34-32/h3-20H,1-2H3
InChIKeyNFFLOJHGBCCNIZ-UHFFFAOYSA-N
MW448.57 g/mol
LogP8.74
Rot. Bonds2

About 17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene

17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene (PubChem CID 102131833) has the molecular formula C33H24N2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene.

Molecular Properties

Compound Name17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
PubChem CID102131833
Molecular FormulaC33H24N2
Molecular Weight448.57 g/mol
Exact Mass448.19
IUPAC Name17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
SMILESCc1ccc(-c2nc3cc4c5ccccc5c5ccccc5c4cn3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C33H24N2/c1-21-11-15-23(16-12-21)32-33(24-17-13-22(2)14-18-24)35-20-30-28-10-6-4-8-26(28)25-7-3-5-9-27(25)29(30)19-31(35)34-32/h3-20H,1-2H3
InChIKeyNFFLOJHGBCCNIZ-UHFFFAOYSA-N
XLogP8.74
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene with MolForge

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Related Compounds

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1-methyl-5-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-2,3-dihydropyridin-6-one
CID 70334860
6-methyl-2-pyridin-2-yl-3-pyridin-4-ylimidazo[1,2-a]pyridine
CID 102133826
3,6-di(carbazol-9-yl)-9-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]carbazole
CID 121260661
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2-naphthalen-2-yl-3-[4-(2-naphthalen-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]imidazo[1,2-a]pyridine
CID 59999905
3,6-dimethyl-2-(4-methylphenyl)imidazo[1,2-a]pyridine;hydrobromide
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CID 3509542

Frequently Asked Questions

What is the IUPAC name of 17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?
The IUPAC name of 17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene (CID 102131833) is 17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene.
What is the SMILES notation for 17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?
The canonical SMILES for 17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene is Cc1ccc(-c2nc3cc4c5ccccc5c5ccccc5c4cn3c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?
The InChIKey is NFFLOJHGBCCNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2/c1-21-11-15-23(16-12-21)32-33(24-17-13-22(2)14-18-24)35-20-30-28-10-6-4-8-26(28)25-7-3-5-9-27(25)29(30)19-31(35)34-32/h3-20H,1-2H3.
What are the key properties of 17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?
17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene has a molecular weight of 448.57 g/mol, XLogP of 8.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene is sourced from PubChem (CID 102131833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).