25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene

C48H34N6O — CID 176783985

IUPAC25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene
SMILESCc1cc(C)c(-c2ccn(-c3cccc(Oc4cc5c(c6cccnc6n6c7ccccc7nc56)c5c6ccccc6n(-c6ccccc6)c45)c3)n2)c(C)c1
InChIInChI=1S/C48H34N6O/c1-29-25-30(2)43(31(3)26-29)39-22-24-52(51-39)33-15-11-16-34(27-33)55-42-28-37-44(36-18-12-23-49-47(36)54-41-21-10-8-19-38(41)50-48(37)54)45-35-17-7-9-20-40(35)53(46(42)45)32-13-5-4-6-14-32/h4-28H,1-3H3
InChIKeyFXAXZHTXTIGJTE-UHFFFAOYSA-N
MW710.84 g/mol
LogP11.86
Rot. Bonds5

About 25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene

25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene (PubChem CID 176783985) has the molecular formula C48H34N6O and a molecular weight of 710.84 g/mol. Its IUPAC name is 25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene.

Molecular Properties

Compound Name25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene
PubChem CID176783985
Molecular FormulaC48H34N6O
Molecular Weight710.84 g/mol
Exact Mass710.28
IUPAC Name25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene
SMILESCc1cc(C)c(-c2ccn(-c3cccc(Oc4cc5c(c6cccnc6n6c7ccccc7nc56)c5c6ccccc6n(-c6ccccc6)c45)c3)n2)c(C)c1
InChIInChI=1S/C48H34N6O/c1-29-25-30(2)43(31(3)26-29)39-22-24-52(51-39)33-15-11-16-34(27-33)55-42-28-37-44(36-18-12-23-49-47(36)54-41-21-10-8-19-38(41)50-48(37)54)45-35-17-7-9-20-40(35)53(46(42)45)32-13-5-4-6-14-32/h4-28H,1-3H3
InChIKeyFXAXZHTXTIGJTE-UHFFFAOYSA-N
XLogP11.86
TPSA62.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene with MolForge

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Related Compounds

27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene
CID 176782376
9-[3-(3-phenylpyrazol-1-yl)phenoxy]-3-(2,4,6-trimethylphenyl)-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 176784098
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
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-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole
CID 176782478
3-phenyl-3,22,29,31-tetrazanonacyclo[18.15.0.02,10.04,9.011,19.012,17.021,29.023,28.030,35]pentatriaconta-1,4,6,8,10,12,14,16,19,21,23,25,27,30(35),31,33-hexadecaene
CID 162263025
9,18-diphenyl-9,18,21,23,29,35-hexazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,12,14,16,19,22(27),23,25,28(33),29,31,34-hexadecaene
CID 159905564
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]-9,14,21-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 154611065
10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
CID 176782806
18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione
CID 59194252
9-(4-tert-butyl-2-pyridinyl)-2-[3-phenyl-5-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 177105125
25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene
CID 162205023

Frequently Asked Questions

What is the IUPAC name of 25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene?
The IUPAC name of 25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene (CID 176783985) is 25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene.
What is the SMILES notation for 25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene?
The canonical SMILES for 25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene is Cc1cc(C)c(-c2ccn(-c3cccc(Oc4cc5c(c6cccnc6n6c7ccccc7nc56)c5c6ccccc6n(-c6ccccc6)c45)c3)n2)c(C)c1.
What is the InChIKey of 25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene?
The InChIKey is FXAXZHTXTIGJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N6O/c1-29-25-30(2)43(31(3)26-29)39-22-24-52(51-39)33-15-11-16-34(27-33)55-42-28-37-44(36-18-12-23-49-47(36)54-41-21-10-8-19-38(41)50-48(37)54)45-35-17-7-9-20-40(35)53(46(42)45)32-13-5-4-6-14-32/h4-28H,1-3H3.
What are the key properties of 25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene?
25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene has a molecular weight of 710.84 g/mol, XLogP of 11.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene is sourced from PubChem (CID 176783985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).