4-methyl-5-(2-methylphenyl)-10,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene

C25H18N4 — CID 166802529

IUPAC4-methyl-5-(2-methylphenyl)-10,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
SMILESCc1ccccc1-c1cc2c3cnccc3n3c4cnccc4nc3c2cc1C
InChIInChI=1S/C25H18N4/c1-15-5-3-4-6-17(15)18-12-19-20(11-16(18)2)25-28-22-7-9-27-14-24(22)29(25)23-8-10-26-13-21(19)23/h3-14H,1-2H3
InChIKeyFYSAWNQAYNMCEG-UHFFFAOYSA-N
MW374.45 g/mol
LogP5.87
Rot. Bonds1

About 4-methyl-5-(2-methylphenyl)-10,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene

4-methyl-5-(2-methylphenyl)-10,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene (PubChem CID 166802529) has the molecular formula C25H18N4 and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-methyl-5-(2-methylphenyl)-10,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene.

Molecular Properties

Compound Name4-methyl-5-(2-methylphenyl)-10,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
PubChem CID166802529
Molecular FormulaC25H18N4
Molecular Weight374.45 g/mol
Exact Mass374.15
IUPAC Name4-methyl-5-(2-methylphenyl)-10,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
SMILESCc1ccccc1-c1cc2c3cnccc3n3c4cnccc4nc3c2cc1C
InChIInChI=1S/C25H18N4/c1-15-5-3-4-6-17(15)18-12-19-20(11-16(18)2)25-28-22-7-9-27-14-24(22)29(25)23-8-10-26-13-21(19)23/h3-14H,1-2H3
InChIKeyFYSAWNQAYNMCEG-UHFFFAOYSA-N
XLogP5.87
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.45
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-5-(2-methylphenyl)-10,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene with MolForge

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Related Compounds

23-methyl-22-(2-methylphenyl)-3,10,13,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11(16),12,14,18(26),20(25),21,23,27-tridecaene
CID 166802356
4-[[10,11-bis(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl]oxy]-10,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154611241
4-methyl-5-(3-methyl-9H-carbazol-2-yl)-10,14,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
CID 166802615
22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 157049715
10,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol
CID 135379666
4-(10,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yloxy)-10,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 140949823
22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 157049714
CID 58162501
CID 58162501
5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 142519126
25,27,30,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 158899967
14,17-diphenyl-14,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 158449398
4-[[10-(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-11,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610331

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-methylphenyl)-10,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
The IUPAC name of 4-methyl-5-(2-methylphenyl)-10,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene (CID 166802529) is 4-methyl-5-(2-methylphenyl)-10,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene.
What is the SMILES notation for 4-methyl-5-(2-methylphenyl)-10,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
The canonical SMILES for 4-methyl-5-(2-methylphenyl)-10,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene is Cc1ccccc1-c1cc2c3cnccc3n3c4cnccc4nc3c2cc1C.
What is the InChIKey of 4-methyl-5-(2-methylphenyl)-10,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
The InChIKey is FYSAWNQAYNMCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4/c1-15-5-3-4-6-17(15)18-12-19-20(11-16(18)2)25-28-22-7-9-27-14-24(22)29(25)23-8-10-26-13-21(19)23/h3-14H,1-2H3.
What are the key properties of 4-methyl-5-(2-methylphenyl)-10,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
4-methyl-5-(2-methylphenyl)-10,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene has a molecular weight of 374.45 g/mol, XLogP of 5.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-methylphenyl)-10,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene is sourced from PubChem (CID 166802529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).