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

C45H30F3N3O6 — CID 141245191

IUPAC6,12,23-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
SMILESCOc1nc2c(-c3ccc(F)cc3)c(OC)c3c(OC)nc4c(-c5ccc(F)cc5)c(OC)c5c(OC)nc6c(-c7ccc(F)cc7)c(OC)c1c1c6c5c4c3c21
InChIInChI=1S/C45H30F3N3O6/c1-52-40-25(19-7-13-22(46)14-8-19)37-31-28-32-30-33-29(31)35(44(49-37)56-5)42(54-3)27(21-11-17-24(48)18-12-21)39(33)51-45(57-6)36(30)41(53-2)26(20-9-15-23(47)16-10-20)38(32)50-43(55-4)34(28)40/h7-18H,1-6H3
InChIKeyNHCRFMLHUUNZCZ-UHFFFAOYSA-N
MW765.74 g/mol
LogP10.57
Rot. Bonds9

About 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

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 (PubChem CID 141245191) has the molecular formula C45H30F3N3O6 and a molecular weight of 765.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,12,23-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
PubChem CID141245191
Molecular FormulaC45H30F3N3O6
Molecular Weight765.74 g/mol
Exact Mass765.21
IUPAC Name6,12,23-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
SMILESCOc1nc2c(-c3ccc(F)cc3)c(OC)c3c(OC)nc4c(-c5ccc(F)cc5)c(OC)c5c(OC)nc6c(-c7ccc(F)cc7)c(OC)c1c1c6c5c4c3c21
InChIInChI=1S/C45H30F3N3O6/c1-52-40-25(19-7-13-22(46)14-8-19)37-31-28-32-30-33-29(31)35(44(49-37)56-5)42(54-3)27(21-11-17-24(48)18-12-21)39(33)51-45(57-6)36(30)41(53-2)26(20-9-15-23(47)16-10-20)38(32)50-43(55-4)34(28)40/h7-18H,1-6H3
InChIKeyNHCRFMLHUUNZCZ-UHFFFAOYSA-N
XLogP10.57
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.74
LogP ≤ 510.57
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 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 with MolForge

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Related Compounds

3-Methoxy-12-phenylbenzo[b]acridine;hydrochloride
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3-Methoxy-9-(trifluoromethyl)-12-[4-(trifluoromethyl)phenyl]benzo[b]acridine;hydrochloride
CID 137640375
2-[4-[4-(6,8-Dimethoxy-1,3-dimethylisoquinolin-2-ium-2-yl)phenyl]phenyl]-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium
CID 24762224
9-Mesityl-1,3,6,8-tetramethoxy-10-phenylacridin-10-ium tetrafluoroborate
CID 145710570
[2-(3-Fluoro-4-methoxyphenyl)-6-(hydroxymethyl)-5-methoxyquinolin-7-yl]methanol
CID 58506572
4,15-Difluoro-17-(6-methoxy-2-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene
CID 71144990
16,18-Difluoro-5,11-dimethoxy-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 71145080
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
4,15-Difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene
CID 71165295
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
4-Fluoro-17-(6-methoxy-2-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
CID 71165321
4,16-Difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene
CID 71165334

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc2c(-c3ccc(F)cc3)c(OC)c3c(OC)nc4c(-c5ccc(F)cc5)c(OC)c5c(OC)nc6c(-c7ccc(F)cc7)c(OC)c1c1c6c5c4c3c21.
What is the InChIKey of 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?
The InChIKey is NHCRFMLHUUNZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30F3N3O6/c1-52-40-25(19-7-13-22(46)14-8-19)37-31-28-32-30-33-29(31)35(44(49-37)56-5)42(54-3)27(21-11-17-24(48)18-12-21)39(33)51-45(57-6)36(30)41(53-2)26(20-9-15-23(47)16-10-20)38(32)50-43(55-4)34(28)40/h7-18H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 765.74 g/mol, XLogP of 10.57, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141245191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).