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

C29H13F2NS5 — CID 58339893

IUPAC8,22-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
SMILESCc1ccc(-n2c3c4ccc(F)cc4sc3c3sc4c5sc6c7ccc(F)cc7sc6c5sc4c32)cc1
InChIInChI=1S/C29H13F2NS5/c1-12-2-6-15(7-3-12)32-20-16-8-4-13(30)10-18(16)33-23(20)24-21(32)25-27(36-24)29-28(37-25)26-22(35-29)17-9-5-14(31)11-19(17)34-26/h2-11H,1H3
InChIKeyXNQDGPCCRHMYOP-UHFFFAOYSA-N
MW573.76 g/mol
LogP11.44
Rot. Bonds1

About 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

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 (PubChem CID 58339893) has the molecular formula C29H13F2NS5 and a molecular weight of 573.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,22-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
PubChem CID58339893
Molecular FormulaC29H13F2NS5
Molecular Weight573.76 g/mol
Exact Mass572.96
IUPAC Name8,22-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
SMILESCc1ccc(-n2c3c4ccc(F)cc4sc3c3sc4c5sc6c7ccc(F)cc7sc6c5sc4c32)cc1
InChIInChI=1S/C29H13F2NS5/c1-12-2-6-15(7-3-12)32-20-16-8-4-13(30)10-18(16)33-23(20)24-21(32)25-27(36-24)29-28(37-25)26-22(35-29)17-9-5-14(31)11-19(17)34-26/h2-11H,1H3
InChIKeyXNQDGPCCRHMYOP-UHFFFAOYSA-N
XLogP11.44
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2c3c4ccc(F)cc4sc3c3sc4c5sc6c7ccc(F)cc7sc6c5sc4c32)cc1.
What is the InChIKey of 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?
The InChIKey is XNQDGPCCRHMYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H13F2NS5/c1-12-2-6-15(7-3-12)32-20-16-8-4-13(30)10-18(16)33-23(20)24-21(32)25-27(36-24)29-28(37-25)26-22(35-29)17-9-5-14(31)11-19(17)34-26/h2-11H,1H3.
What are the key properties of 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?
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 has a molecular weight of 573.76 g/mol, XLogP of 11.44, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58339893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).