3,5,9,11,15,24-hexamethoxy-6,12,23-tris[4-(trifluoromethyl)phenyl]-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene

C48H30F9N3O6 — CID 141245188

IUPAC3,5,9,11,15,24-hexamethoxy-6,12,23-tris[4-(trifluoromethyl)phenyl]-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
SMILESCOc1nc2c(-c3ccc(C(F)(F)F)cc3)c(OC)c3c(OC)nc4c(-c5ccc(C(F)(F)F)cc5)c(OC)c5c(OC)nc6c(-c7ccc(C(F)(F)F)cc7)c(OC)c1c1c6c5c4c3c21
InChIInChI=1S/C48H30F9N3O6/c1-61-40-25(19-7-13-22(14-8-19)46(49,50)51)37-31-28-32-30-33-29(31)35(44(58-37)65-5)42(63-3)27(21-11-17-24(18-12-21)48(55,56)57)39(33)60-45(66-6)36(30)41(62-2)26(38(32)59-43(64-4)34(28)40)20-9-15-23(16-10-20)47(52,53)54/h7-18H,1-6H3
InChIKeyKSRCCELAHKVYDG-UHFFFAOYSA-N
MW915.76 g/mol
LogP13.21
Rot. Bonds9

About 3,5,9,11,15,24-hexamethoxy-6,12,23-tris[4-(trifluoromethyl)phenyl]-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene

3,5,9,11,15,24-hexamethoxy-6,12,23-tris[4-(trifluoromethyl)phenyl]-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene (PubChem CID 141245188) has the molecular formula C48H30F9N3O6 and a molecular weight of 915.76 g/mol. Its IUPAC name is 3,5,9,11,15,24-hexamethoxy-6,12,23-tris[4-(trifluoromethyl)phenyl]-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene.

Molecular Properties

Compound Name3,5,9,11,15,24-hexamethoxy-6,12,23-tris[4-(trifluoromethyl)phenyl]-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
PubChem CID141245188
Molecular FormulaC48H30F9N3O6
Molecular Weight915.76 g/mol
Exact Mass915.20
IUPAC Name3,5,9,11,15,24-hexamethoxy-6,12,23-tris[4-(trifluoromethyl)phenyl]-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
SMILESCOc1nc2c(-c3ccc(C(F)(F)F)cc3)c(OC)c3c(OC)nc4c(-c5ccc(C(F)(F)F)cc5)c(OC)c5c(OC)nc6c(-c7ccc(C(F)(F)F)cc7)c(OC)c1c1c6c5c4c3c21
InChIInChI=1S/C48H30F9N3O6/c1-61-40-25(19-7-13-22(14-8-19)46(49,50)51)37-31-28-32-30-33-29(31)35(44(58-37)65-5)42(63-3)27(21-11-17-24(18-12-21)48(55,56)57)39(33)60-45(66-6)36(30)41(62-2)26(38(32)59-43(64-4)34(28)40)20-9-15-23(16-10-20)47(52,53)54/h7-18H,1-6H3
InChIKeyKSRCCELAHKVYDG-UHFFFAOYSA-N
XLogP13.21
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.76
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,5,9,11,15,24-hexamethoxy-6,12,23-tris[4-(trifluoromethyl)phenyl]-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene 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

3-Methoxy-12-phenylbenzo[b]acridine;hydrochloride
CID 137645239
3-Methoxy-9-(trifluoromethyl)-12-[4-(trifluoromethyl)phenyl]benzo[b]acridine;hydrochloride
CID 137640375
5,7-Dimethoxy-2-(2-naphthyl)-4-(trifluoromethyl)quinoline
CID 45050921
6-Methoxy-3,4-diphenyl-1-(2,2,2-trifluoroethyl)isoquinoline
CID 168329967
9-Mesityl-1,3,6,8-tetramethoxy-10-phenylacridin-10-ium tetrafluoroborate
CID 145710570
10-(3,5-Dimethoxyphenyl)-9-mesityl-1,3,6,8-tetramethoxyacridin-10-ium tetrafluoroborate
CID 146013651
2-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-6-[2-(4-methylphenyl)-4-phenylquinolin-6-yl]-4-phenylquinoline
CID 58773452
6-[1,1,1,3,3,3-Hexafluoro-2-[2-(4-methoxyphenyl)-4-phenylquinolin-6-yl]propan-2-yl]-2-(4-methylphenyl)-4-phenylquinoline
CID 59685794
18-Fluoro-17-methoxy-5-(trifluoromethoxy)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
CID 71165270
4,18-Difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
CID 71165311
5-[1-[[2-Hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol
CID 123422491
6,12,23-Tris(4-fluorophenyl)-3,5,9,11,15,24-hexamethoxy-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
CID 141245191

Frequently Asked Questions

What is the IUPAC name of 3,5,9,11,15,24-hexamethoxy-6,12,23-tris[4-(trifluoromethyl)phenyl]-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?
The IUPAC name of 3,5,9,11,15,24-hexamethoxy-6,12,23-tris[4-(trifluoromethyl)phenyl]-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene (CID 141245188) is 3,5,9,11,15,24-hexamethoxy-6,12,23-tris[4-(trifluoromethyl)phenyl]-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene.
What is the SMILES notation for 3,5,9,11,15,24-hexamethoxy-6,12,23-tris[4-(trifluoromethyl)phenyl]-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?
The canonical SMILES for 3,5,9,11,15,24-hexamethoxy-6,12,23-tris[4-(trifluoromethyl)phenyl]-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene is COc1nc2c(-c3ccc(C(F)(F)F)cc3)c(OC)c3c(OC)nc4c(-c5ccc(C(F)(F)F)cc5)c(OC)c5c(OC)nc6c(-c7ccc(C(F)(F)F)cc7)c(OC)c1c1c6c5c4c3c21.
What is the InChIKey of 3,5,9,11,15,24-hexamethoxy-6,12,23-tris[4-(trifluoromethyl)phenyl]-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?
The InChIKey is KSRCCELAHKVYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30F9N3O6/c1-61-40-25(19-7-13-22(14-8-19)46(49,50)51)37-31-28-32-30-33-29(31)35(44(58-37)65-5)42(63-3)27(21-11-17-24(18-12-21)48(55,56)57)39(33)60-45(66-6)36(30)41(62-2)26(38(32)59-43(64-4)34(28)40)20-9-15-23(16-10-20)47(52,53)54/h7-18H,1-6H3.
What are the key properties of 3,5,9,11,15,24-hexamethoxy-6,12,23-tris[4-(trifluoromethyl)phenyl]-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?
3,5,9,11,15,24-hexamethoxy-6,12,23-tris[4-(trifluoromethyl)phenyl]-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene has a molecular weight of 915.76 g/mol, XLogP of 13.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,9,11,15,24-hexamethoxy-6,12,23-tris[4-(trifluoromethyl)phenyl]-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene is sourced from PubChem (CID 141245188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).