19-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene

C45H28N6 — CID 90432524

IUPAC19-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene
SMILESc1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4ccccc4c4ccc5c(c6ccccc6c6nc7ccccc7n56)c43)cc2)cc1
InChIInChI=1S/C45H28N6/c1-3-13-29(14-4-1)43-47-48-44(30-15-5-2-6-16-30)50(43)32-25-23-31(24-26-32)49-38-21-11-9-17-33(38)35-27-28-40-41(42(35)49)34-18-7-8-19-36(34)45-46-37-20-10-12-22-39(37)51(40)45/h1-28H
InChIKeyOCNCUFZECUJRAD-UHFFFAOYSA-N
MW652.76 g/mol
LogP10.81
Rot. Bonds4

About 19-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene

19-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene (PubChem CID 90432524) has the molecular formula C45H28N6 and a molecular weight of 652.76 g/mol. Its IUPAC name is 19-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene.

Molecular Properties

Compound Name19-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene
PubChem CID90432524
Molecular FormulaC45H28N6
Molecular Weight652.76 g/mol
Exact Mass652.24
IUPAC Name19-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene
SMILESc1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4ccccc4c4ccc5c(c6ccccc6c6nc7ccccc7n56)c43)cc2)cc1
InChIInChI=1S/C45H28N6/c1-3-13-29(14-4-1)43-47-48-44(30-15-5-2-6-16-30)50(43)32-25-23-31(24-26-32)49-38-21-11-9-17-33(38)35-27-28-40-41(42(35)49)34-18-7-8-19-36(34)45-46-37-20-10-12-22-39(37)51(40)45/h1-28H
InChIKeyOCNCUFZECUJRAD-UHFFFAOYSA-N
XLogP10.81
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 19-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene with MolForge

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Related Compounds

19-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene
CID 90432796
19-(3-phenylphenyl)-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene
CID 90432789
triphenyl-[3-(2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]silane
CID 90432537
4,32-diphenyl-4,15,22,32-tetrazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),26,28,30,34-hexadecaene
CID 159338082
4-phenyl-27-thia-4,15,22-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene
CID 140956527
5-[3-[3-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 146227213
18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene
CID 129127853
11-phenyl-12-[4-(2-phenylbenzimidazol-1-yl)phenyl]indolo[2,3-a]carbazole
CID 90324561
19,34-diphenyl-2,9,19,34-tetrazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),13,15,17,21,25,27(35),28,30,32-hexadecaene
CID 159807385
11-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole;13-phenanthren-3-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 158661900
5-[2-[1-(4,5-diphenyl-1,2,4-triazol-3-yl)carbazol-9-yl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 146226943
21-(3,5-diphenylphenyl)-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene
CID 90432451

Frequently Asked Questions

What is the IUPAC name of 19-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene?
The IUPAC name of 19-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene (CID 90432524) is 19-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene.
What is the SMILES notation for 19-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene?
The canonical SMILES for 19-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene is c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4ccccc4c4ccc5c(c6ccccc6c6nc7ccccc7n56)c43)cc2)cc1.
What is the InChIKey of 19-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene?
The InChIKey is OCNCUFZECUJRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N6/c1-3-13-29(14-4-1)43-47-48-44(30-15-5-2-6-16-30)50(43)32-25-23-31(24-26-32)49-38-21-11-9-17-33(38)35-27-28-40-41(42(35)49)34-18-7-8-19-36(34)45-46-37-20-10-12-22-39(37)51(40)45/h1-28H.
What are the key properties of 19-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene?
19-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene has a molecular weight of 652.76 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 90432524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).