10,26-difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene

C33H15F2NS5 — CID 58339838

IUPAC10,26-difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
SMILESCc1ccc(-n2c3cc(F)ccc3c3sc4c5cc6sc7c(sc8c9ccc(F)cc9sc87)c6cc5sc4c32)cc1
InChIInChI=1S/C33H15F2NS5/c1-14-2-6-17(7-3-14)36-22-10-15(34)4-8-18(22)27-26(36)31-29(40-27)20-12-25-21(13-24(20)37-31)30-33(39-25)32-28(41-30)19-9-5-16(35)11-23(19)38-32/h2-13H,1H3
InChIKeyFDGNQPFTDKMDDE-UHFFFAOYSA-N
MW623.82 g/mol
LogP12.60
Rot. Bonds1

About 10,26-difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene

10,26-difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene (PubChem CID 58339838) has the molecular formula C33H15F2NS5 and a molecular weight of 623.82 g/mol. Its IUPAC name is 10,26-difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene.

Molecular Properties

Compound Name10,26-difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
PubChem CID58339838
Molecular FormulaC33H15F2NS5
Molecular Weight623.82 g/mol
Exact Mass622.98
IUPAC Name10,26-difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
SMILESCc1ccc(-n2c3cc(F)ccc3c3sc4c5cc6sc7c(sc8c9ccc(F)cc9sc87)c6cc5sc4c32)cc1
InChIInChI=1S/C33H15F2NS5/c1-14-2-6-17(7-3-14)36-22-10-15(34)4-8-18(22)27-26(36)31-29(40-27)20-12-25-21(13-24(20)37-31)30-33(39-25)32-28(41-30)19-9-5-16(35)11-23(19)38-32/h2-13H,1H3
InChIKeyFDGNQPFTDKMDDE-UHFFFAOYSA-N
XLogP12.60
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.82
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10,26-difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene with MolForge

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Related Compounds

18-Fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene
CID 162415821
18-Fluoro-6-methyl-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaene
CID 162415822
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CID 164669911
10-Phenyl-10H-benzo[4,5]thieno[3,2-b]indole
CID 89704035
8,22-Difluoro-17-(4-methylphenyl)-3,11,14,25,28-pentathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene
CID 58339893
10,26-Difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
CID 58339983
10,26-Difluoro-5,21-bis(4-methylphenyl)-13,16,29,32-tetrathia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
CID 58340096
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline
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6-N,15-N-bis(4-tert-butylphenyl)-9,18-bis(4-fluorophenyl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
CID 118135774
N-[4-[4-([1]benzothiolo[3,2-b]indol-10-yl)phenyl]phenyl]-N-(4-fluorophenyl)-4-phenylaniline
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CID 118150014
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CID 118150020

Frequently Asked Questions

What is the IUPAC name of 10,26-difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene?
The IUPAC name of 10,26-difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene (CID 58339838) is 10,26-difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene.
What is the SMILES notation for 10,26-difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene?
The canonical SMILES for 10,26-difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene is Cc1ccc(-n2c3cc(F)ccc3c3sc4c5cc6sc7c(sc8c9ccc(F)cc9sc87)c6cc5sc4c32)cc1.
What is the InChIKey of 10,26-difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene?
The InChIKey is FDGNQPFTDKMDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H15F2NS5/c1-14-2-6-17(7-3-14)36-22-10-15(34)4-8-18(22)27-26(36)31-29(40-27)20-12-25-21(13-24(20)37-31)30-33(39-25)32-28(41-30)19-9-5-16(35)11-23(19)38-32/h2-13H,1H3.
What are the key properties of 10,26-difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene?
10,26-difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene has a molecular weight of 623.82 g/mol, XLogP of 12.60, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,26-difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene is sourced from PubChem (CID 58339838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).