7,20-dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene

C25H15NO2S7 — CID 123144344

IUPAC7,20-dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene
SMILESCc1ccc(-n2c3c4c(sc3c3sc5c6sc7c8c(sc7c6sc5c32)OC(C)S8)OC(C)S4)cc1
InChIInChI=1S/C25H15NO2S7/c1-8-4-6-11(7-5-8)26-12-14(15-13(26)17-24(34-15)27-9(2)29-17)31-18-16(12)32-20-19(18)33-22-21(20)35-25-23(22)30-10(3)28-25/h4-7,9-10H,1-3H3
InChIKeyJODWDUDMSGKJMC-UHFFFAOYSA-N
MW585.87 g/mol
LogP10.52
Rot. Bonds1

About 7,20-dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene

7,20-dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene (PubChem CID 123144344) has the molecular formula C25H15NO2S7 and a molecular weight of 585.87 g/mol. Its IUPAC name is 7,20-dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene.

Molecular Properties

Compound Name7,20-dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene
PubChem CID123144344
Molecular FormulaC25H15NO2S7
Molecular Weight585.87 g/mol
Exact Mass584.91
IUPAC Name7,20-dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene
SMILESCc1ccc(-n2c3c4c(sc3c3sc5c6sc7c8c(sc7c6sc5c32)OC(C)S8)OC(C)S4)cc1
InChIInChI=1S/C25H15NO2S7/c1-8-4-6-11(7-5-8)26-12-14(15-13(26)17-24(34-15)27-9(2)29-17)31-18-16(12)32-20-19(18)33-22-21(20)35-25-23(22)30-10(3)28-25/h4-7,9-10H,1-3H3
InChIKeyJODWDUDMSGKJMC-UHFFFAOYSA-N
XLogP10.52
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.87
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7,20-dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,20-dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene?
The IUPAC name of 7,20-dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene (CID 123144344) is 7,20-dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene.
What is the SMILES notation for 7,20-dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene?
The canonical SMILES for 7,20-dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene is Cc1ccc(-n2c3c4c(sc3c3sc5c6sc7c8c(sc7c6sc5c32)OC(C)S8)OC(C)S4)cc1.
What is the InChIKey of 7,20-dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene?
The InChIKey is JODWDUDMSGKJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO2S7/c1-8-4-6-11(7-5-8)26-12-14(15-13(26)17-24(34-15)27-9(2)29-17)31-18-16(12)32-20-19(18)33-22-21(20)35-25-23(22)30-10(3)28-25/h4-7,9-10H,1-3H3.
What are the key properties of 7,20-dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene?
7,20-dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene has a molecular weight of 585.87 g/mol, XLogP of 10.52, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,20-dimethyl-16-(4-methylphenyl)-8,21-dioxa-3,6,10,13,19,23,26-heptathia-16-azaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),15(25),17(24),18(22)-heptaene is sourced from PubChem (CID 123144344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).