21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-fluoro-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene

C41H24FN5S — CID 176627452

IUPAC21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-fluoro-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
SMILESFc1ccc2c(c1)c1c3cccc4c3n(c1n2-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1)-c1ccccc1S4
InChIInChI=1S/C41H24FN5S/c42-28-21-22-32-31(24-28)36-30-17-10-20-35-37(30)47(33-18-7-8-19-34(33)48-35)41(36)46(32)29-16-9-15-27(23-29)40-44-38(25-11-3-1-4-12-25)43-39(45-40)26-13-5-2-6-14-26/h1-24H
InChIKeyZOVSWGBCJLDJPE-UHFFFAOYSA-N
MW637.74 g/mol
LogP10.52
Rot. Bonds4

About 21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-fluoro-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene

21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-fluoro-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene (PubChem CID 176627452) has the molecular formula C41H24FN5S and a molecular weight of 637.74 g/mol. Its IUPAC name is 21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-fluoro-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene.

Molecular Properties

Compound Name21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-fluoro-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
PubChem CID176627452
Molecular FormulaC41H24FN5S
Molecular Weight637.74 g/mol
Exact Mass637.17
IUPAC Name21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-fluoro-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
SMILESFc1ccc2c(c1)c1c3cccc4c3n(c1n2-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1)-c1ccccc1S4
InChIInChI=1S/C41H24FN5S/c42-28-21-22-32-31(24-28)36-30-17-10-20-35-37(30)47(33-18-7-8-19-34(33)48-35)41(36)46(32)29-16-9-15-27(23-29)40-44-38(25-11-3-1-4-12-25)43-39(45-40)26-13-5-2-6-14-26/h1-24H
InChIKeyZOVSWGBCJLDJPE-UHFFFAOYSA-N
XLogP10.52
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-fluoro-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene with MolForge

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Related Compounds

2-(5a,6,7,9a-Tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole
CID 71007486
3-[9-[4-(6-Fluorodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276740
3-[9-[4-(6-Fluorodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 121276757
4-[4-[3-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-2-fluorocarbazol-9-yl]phenyl]dibenzothiophene 5-oxide
CID 123455364
5-[3-(2,6-Difluoro-3-pyridinyl)phenyl]-20-phenyl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene
CID 132244385
19-[4-(2-Fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene
CID 134337923
19-[4,6-Bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene
CID 134337933
Dimethyl-[2-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-[4-(trifluoromethyl)phenyl]-lambda4-sulfane
CID 146337430
9-[3-[4-(4-Carbazol-9-yl-2-fluorodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-fluorodibenzothiophen-4-yl]carbazole
CID 153300075
12-(4-Fluoro-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 156218017
9-[3-[4-(3-Carbazol-9-yl-4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 156483704
4-[4-(3-Dibenzothiophen-1-yl-5-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 164736788

Frequently Asked Questions

What is the IUPAC name of 21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-fluoro-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene?
The IUPAC name of 21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-fluoro-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene (CID 176627452) is 21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-fluoro-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene.
What is the SMILES notation for 21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-fluoro-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene?
The canonical SMILES for 21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-fluoro-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene is Fc1ccc2c(c1)c1c3cccc4c3n(c1n2-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1)-c1ccccc1S4.
What is the InChIKey of 21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-fluoro-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene?
The InChIKey is ZOVSWGBCJLDJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24FN5S/c42-28-21-22-32-31(24-28)36-30-17-10-20-35-37(30)47(33-18-7-8-19-34(33)48-35)41(36)46(32)29-16-9-15-27(23-29)40-44-38(25-11-3-1-4-12-25)43-39(45-40)26-13-5-2-6-14-26/h1-24H.
What are the key properties of 21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-fluoro-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene?
21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-fluoro-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene has a molecular weight of 637.74 g/mol, XLogP of 10.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-fluoro-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene is sourced from PubChem (CID 176627452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).