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

C32H22N4 — CID 166802356

IUPAC23-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
SMILESCc1ccccc1-c1cc2[nH]c3c(ccc4c3c3ccncc3n3c5ccccc5nc43)c2cc1C
InChIInChI=1S/C32H22N4/c1-18-7-3-4-8-20(18)24-16-27-25(15-19(24)2)21-11-12-23-30(31(21)34-27)22-13-14-33-17-29(22)36-28-10-6-5-9-26(28)35-32(23)36/h3-17,34H,1-2H3
InChIKeyAIMLMTRIHWWFEC-UHFFFAOYSA-N
MW462.56 g/mol
LogP8.11
Rot. Bonds1

About 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

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 (PubChem CID 166802356) has the molecular formula C32H22N4 and a molecular weight of 462.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23-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
PubChem CID166802356
Molecular FormulaC32H22N4
Molecular Weight462.56 g/mol
Exact Mass462.18
IUPAC Name23-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
SMILESCc1ccccc1-c1cc2[nH]c3c(ccc4c3c3ccncc3n3c5ccccc5nc43)c2cc1C
InChIInChI=1S/C32H22N4/c1-18-7-3-4-8-20(18)24-16-27-25(15-19(24)2)21-11-12-23-30(31(21)34-27)22-13-14-33-17-29(22)36-28-10-6-5-9-26(28)35-32(23)36/h3-17,34H,1-2H3
InChIKeyAIMLMTRIHWWFEC-UHFFFAOYSA-N
XLogP8.11
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 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

23-methyl-22-(2-methylphenyl)-3,10,12,19-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 166802327
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
3,10,13,20,23,30-hexazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17(22),18,20,24,26,28-tetradecaene
CID 138474717
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
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
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
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
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
24,27,34-triazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21(26),22,24,28,30,32,34-hexadecaene
CID 157471106
13,17-diphenyl-13,17,24,27,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28,30,32,34-hexadecaene
CID 161441197
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
19-phenyl-3,7,10,13,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene
CID 158405260

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-c1cc2[nH]c3c(ccc4c3c3ccncc3n3c5ccccc5nc43)c2cc1C.
What is the InChIKey of 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?
The InChIKey is AIMLMTRIHWWFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N4/c1-18-7-3-4-8-20(18)24-16-27-25(15-19(24)2)21-11-12-23-30(31(21)34-27)22-13-14-33-17-29(22)36-28-10-6-5-9-26(28)35-32(23)36/h3-17,34H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 462.56 g/mol, XLogP of 8.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166802356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).