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

C32H22N4 — CID 166802327

IUPAC23-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
SMILESCc1ccccc1-c1cc2[nH]c3c(ccc4c3c3cccnc3n3c5ccccc5nc43)c2cc1C
InChIInChI=1S/C32H22N4/c1-18-8-3-4-9-20(18)24-17-27-25(16-19(24)2)21-13-14-23-29(30(21)34-27)22-10-7-15-33-31(22)36-28-12-6-5-11-26(28)35-32(23)36/h3-17,34H,1-2H3
InChIKeyVMQPRNJGMGHDLD-UHFFFAOYSA-N
MW462.56 g/mol
LogP8.11
Rot. Bonds1

About 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

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 (PubChem CID 166802327) has the molecular formula C32H22N4 and a molecular weight of 462.56 g/mol. Its IUPAC name is 23-methyl-22-(2-methylphenyl)-3,10,12,19-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.

Molecular Properties

Compound Name23-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
PubChem CID166802327
Molecular FormulaC32H22N4
Molecular Weight462.56 g/mol
Exact Mass462.18
IUPAC Name23-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
SMILESCc1ccccc1-c1cc2[nH]c3c(ccc4c3c3cccnc3n3c5ccccc5nc43)c2cc1C
InChIInChI=1S/C32H22N4/c1-18-8-3-4-9-20(18)24-17-27-25(16-19(24)2)21-13-14-23-29(30(21)34-27)22-10-7-15-33-31(22)36-28-12-6-5-11-26(28)35-32(23)36/h3-17,34H,1-2H3
InChIKeyVMQPRNJGMGHDLD-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)-3,10,12,19-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 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-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
3,5,10,15,19-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 166802554
2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
CID 90432306
7,17-diphenyl-7,17,22,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30(35),31,33-hexadecaene
CID 140956283
5-methyl-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 70884397
3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene
CID 135264608
25,27,34-triazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28,30,32,34-hexadecaene
CID 157201442
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-methyl-5H-benzimidazolo[1,2-c]quinazolin-6-one
CID 146412286
4-[[11-(2,4,6-trimethylphenyl)-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]-12,14,21-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 154611467
18-methyl-6,12,14,21-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 159760734

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-c1cc2[nH]c3c(ccc4c3c3cccnc3n3c5ccccc5nc43)c2cc1C.
What is the InChIKey of 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?
The InChIKey is VMQPRNJGMGHDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N4/c1-18-8-3-4-9-20(18)24-17-27-25(16-19(24)2)21-13-14-23-29(30(21)34-27)22-10-7-15-33-31(22)36-28-12-6-5-11-26(28)35-32(23)36/h3-17,34H,1-2H3.
What are the key properties of 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?
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 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)-3,10,12,19-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 is sourced from PubChem (CID 166802327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).