24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene

C49H34F2N4 — CID 140927000

IUPAC24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene
SMILESCC1(C)c2cc3c(cc2-c2cc4c5ccccc5c5ccccc5c4cc21)C(C)(C)c1cc2ccccc2cc1N3c1cccc(-c2nc(F)nc(F)n2)c1
InChIInChI=1S/C49H34F2N4/c1-48(2)39-24-36-34-19-10-8-17-32(34)31-16-7-9-18-33(31)35(36)23-37(39)38-25-42-44(26-40(38)48)55(30-15-11-14-29(20-30)45-52-46(50)54-47(51)53-45)43-22-28-13-6-5-12-27(28)21-41(43)49(42,3)4/h5-26H,1-4H3
InChIKeyKZOSCCOBXHBKLA-UHFFFAOYSA-N
MW716.84 g/mol
LogP12.85
Rot. Bonds2

About 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene

24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene (PubChem CID 140927000) has the molecular formula C49H34F2N4 and a molecular weight of 716.84 g/mol. Its IUPAC name is 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene.

Molecular Properties

Compound Name24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene
PubChem CID140927000
Molecular FormulaC49H34F2N4
Molecular Weight716.84 g/mol
Exact Mass716.28
IUPAC Name24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene
SMILESCC1(C)c2cc3c(cc2-c2cc4c5ccccc5c5ccccc5c4cc21)C(C)(C)c1cc2ccccc2cc1N3c1cccc(-c2nc(F)nc(F)n2)c1
InChIInChI=1S/C49H34F2N4/c1-48(2)39-24-36-34-19-10-8-17-32(34)31-16-7-9-18-33(31)35(36)23-37(39)38-25-42-44(26-40(38)48)55(30-15-11-14-29(20-30)45-52-46(50)54-47(51)53-45)43-22-28-13-6-5-12-27(28)21-41(43)49(42,3)4/h5-26H,1-4H3
InChIKeyKZOSCCOBXHBKLA-UHFFFAOYSA-N
XLogP12.85
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene with MolForge

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Related Compounds

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CID 132099800
5-(3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl)-7,7-dimethyl-5,7-dihydroindeno[2,1-b]carbazole
CID 66797894
10-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine
CID 71007108
2-(4-(7-(9,9-Dimethylacridin-10(9h)-yl)-9,9-diethyl-9h-fluoren-2-yl)phenyl)-1-phenyl-1h-phenanthro[9,10-d]imidazole
CID 142737536
10-[3-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylacridine
CID 156062187
4-[10-[4-[9-[4-(10-Tert-butylanthracen-9-yl)phenyl]-2,7-bis(2,3,4,5,6-pentafluorophenyl)fluoren-9-yl]phenyl]anthracen-9-yl]-3,5-diphenyl-1,2,4-triazole
CID 57983875
5-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-fluoro-7,7-dimethylindeno[2,1-b]carbazole
CID 66805073
5-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9-fluoro-7,7-dimethylindeno[2,1-b]carbazole
CID 66805083
9-[2-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole
CID 68205192
9-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole
CID 68205207
9-[2-[4,6-Bis(2-fluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole
CID 68340669

Frequently Asked Questions

What is the IUPAC name of 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene?
The IUPAC name of 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene (CID 140927000) is 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene.
What is the SMILES notation for 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene?
The canonical SMILES for 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene is CC1(C)c2cc3c(cc2-c2cc4c5ccccc5c5ccccc5c4cc21)C(C)(C)c1cc2ccccc2cc1N3c1cccc(-c2nc(F)nc(F)n2)c1.
What is the InChIKey of 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene?
The InChIKey is KZOSCCOBXHBKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34F2N4/c1-48(2)39-24-36-34-19-10-8-17-32(34)31-16-7-9-18-33(31)35(36)23-37(39)38-25-42-44(26-40(38)48)55(30-15-11-14-29(20-30)45-52-46(50)54-47(51)53-45)43-22-28-13-6-5-12-27(28)21-41(43)49(42,3)4/h5-26H,1-4H3.
What are the key properties of 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene?
24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene has a molecular weight of 716.84 g/mol, XLogP of 12.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene is sourced from PubChem (CID 140927000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).