N-[4-[15-[4-(3,7-dimethylphenoxazin-10-yl)phenyl]-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaen-14-yl]phenyl]-3-fluoro-N-(3-fluorophenyl)aniline

C46H28F2N8OS2 — CID 144918591

IUPACN-[4-[15-[4-(3,7-dimethylphenoxazin-10-yl)phenyl]-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaen-14-yl]phenyl]-3-fluoro-N-(3-fluorophenyl)aniline
SMILESCc1ccc2c(c1)Oc1cc(C)ccc1N2c1ccc(-c2nc3c4nsnc4c4nsnc4c3nc2-c2ccc(N(c3cccc(F)c3)c3cccc(F)c3)cc2)cc1
InChIInChI=1S/C46H28F2N8OS2/c1-25-9-19-35-37(21-25)57-38-22-26(2)10-20-36(38)56(35)32-17-13-28(14-18-32)40-39(49-41-42(50-40)44-46(54-59-52-44)45-43(41)51-58-53-45)27-11-15-31(16-12-27)55(33-7-3-5-29(47)23-33)34-8-4-6-30(48)24-34/h3-24H,1-2H3
InChIKeyWMEHTQAVHISSCY-UHFFFAOYSA-N
MW810.92 g/mol
LogP12.91
Rot. Bonds6

About N-[4-[15-[4-(3,7-dimethylphenoxazin-10-yl)phenyl]-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaen-14-yl]phenyl]-3-fluoro-N-(3-fluorophenyl)aniline

N-[4-[15-[4-(3,7-dimethylphenoxazin-10-yl)phenyl]-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaen-14-yl]phenyl]-3-fluoro-N-(3-fluorophenyl)aniline (PubChem CID 144918591) has the molecular formula C46H28F2N8OS2 and a molecular weight of 810.92 g/mol. Its IUPAC name is N-[4-[15-[4-(3,7-dimethylphenoxazin-10-yl)phenyl]-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaen-14-yl]phenyl]-3-fluoro-N-(3-fluorophenyl)aniline.

Molecular Properties

Compound NameN-[4-[15-[4-(3,7-dimethylphenoxazin-10-yl)phenyl]-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaen-14-yl]phenyl]-3-fluoro-N-(3-fluorophenyl)aniline
PubChem CID144918591
Molecular FormulaC46H28F2N8OS2
Molecular Weight810.92 g/mol
Exact Mass810.18
IUPAC NameN-[4-[15-[4-(3,7-dimethylphenoxazin-10-yl)phenyl]-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaen-14-yl]phenyl]-3-fluoro-N-(3-fluorophenyl)aniline
SMILESCc1ccc2c(c1)Oc1cc(C)ccc1N2c1ccc(-c2nc3c4nsnc4c4nsnc4c3nc2-c2ccc(N(c3cccc(F)c3)c3cccc(F)c3)cc2)cc1
InChIInChI=1S/C46H28F2N8OS2/c1-25-9-19-35-37(21-25)57-38-22-26(2)10-20-36(38)56(35)32-17-13-28(14-18-32)40-39(49-41-42(50-40)44-46(54-59-52-44)45-43(41)51-58-53-45)27-11-15-31(16-12-27)55(33-7-3-5-29(47)23-33)34-8-4-6-30(48)24-34/h3-24H,1-2H3
InChIKeyWMEHTQAVHISSCY-UHFFFAOYSA-N
XLogP12.91
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.92
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze N-[4-[15-[4-(3,7-dimethylphenoxazin-10-yl)phenyl]-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaen-14-yl]phenyl]-3-fluoro-N-(3-fluorophenyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[15-[4-(3,7-dimethylphenoxazin-10-yl)phenyl]-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaen-14-yl]phenyl]-3-fluoro-N-(3-fluorophenyl)aniline?
The IUPAC name of N-[4-[15-[4-(3,7-dimethylphenoxazin-10-yl)phenyl]-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaen-14-yl]phenyl]-3-fluoro-N-(3-fluorophenyl)aniline (CID 144918591) is N-[4-[15-[4-(3,7-dimethylphenoxazin-10-yl)phenyl]-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaen-14-yl]phenyl]-3-fluoro-N-(3-fluorophenyl)aniline.
What is the SMILES notation for N-[4-[15-[4-(3,7-dimethylphenoxazin-10-yl)phenyl]-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaen-14-yl]phenyl]-3-fluoro-N-(3-fluorophenyl)aniline?
The canonical SMILES for N-[4-[15-[4-(3,7-dimethylphenoxazin-10-yl)phenyl]-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaen-14-yl]phenyl]-3-fluoro-N-(3-fluorophenyl)aniline is Cc1ccc2c(c1)Oc1cc(C)ccc1N2c1ccc(-c2nc3c4nsnc4c4nsnc4c3nc2-c2ccc(N(c3cccc(F)c3)c3cccc(F)c3)cc2)cc1.
What is the InChIKey of N-[4-[15-[4-(3,7-dimethylphenoxazin-10-yl)phenyl]-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaen-14-yl]phenyl]-3-fluoro-N-(3-fluorophenyl)aniline?
The InChIKey is WMEHTQAVHISSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28F2N8OS2/c1-25-9-19-35-37(21-25)57-38-22-26(2)10-20-36(38)56(35)32-17-13-28(14-18-32)40-39(49-41-42(50-40)44-46(54-59-52-44)45-43(41)51-58-53-45)27-11-15-31(16-12-27)55(33-7-3-5-29(47)23-33)34-8-4-6-30(48)24-34/h3-24H,1-2H3.
What are the key properties of N-[4-[15-[4-(3,7-dimethylphenoxazin-10-yl)phenyl]-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaen-14-yl]phenyl]-3-fluoro-N-(3-fluorophenyl)aniline?
N-[4-[15-[4-(3,7-dimethylphenoxazin-10-yl)phenyl]-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaen-14-yl]phenyl]-3-fluoro-N-(3-fluorophenyl)aniline has a molecular weight of 810.92 g/mol, XLogP of 12.91, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[15-[4-(3,7-dimethylphenoxazin-10-yl)phenyl]-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaen-14-yl]phenyl]-3-fluoro-N-(3-fluorophenyl)aniline is sourced from PubChem (CID 144918591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).