6-(furan-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;7-methyl-6-(1,3-oxazol-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-(1,3-thiazol-2-yl)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-thiophen-2-yl-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one

C139H84N6O14S2 — CID 165107648

IUPAC6-(furan-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;7-methyl-6-(1,3-oxazol-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-(1,3-thiazol-2-yl)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-thiophen-2-yl-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one
SMILESCc1c(-c2ncco2)cc2c(oc3cc4c(=O)c5ccccc5oc4cc32)c1N(c1ccccc1)c1ccccc1.O=c1c2ccccc2oc2cc3c(cc12)oc1c(N(c2ccccc2)c2ccccc2)cc(-c2ccco2)cc13.O=c1c2ccccc2oc2cc3c(cc12)oc1c(N(c2ccccc2)c2ccccc2)cc(-c2cccs2)cc13.O=c1c2ccccc2oc2cc3c(cc12)oc1c(N(c2ccccc2)c2ccccc2)cc(-c2nccs2)cc13
InChIInChI=1S/C35H22N2O4.C35H21NO4.C35H21NO3S.C34H20N2O3S/c1-21-25(35-36-16-17-39-35)18-27-26-19-31-28(33(38)24-14-8-9-15-29(24)40-31)20-30(26)41-34(27)32(21)37(22-10-4-2-5-11-22)23-12-6-3-7-13-23;37-34-25-14-7-8-15-31(25)39-33-20-26-27-18-22(30-16-9-17-38-30)19-29(35(27)40-32(26)21-28(33)34)36(23-10-3-1-4-11-23)24-12-5-2-6-13-24;37-34-25-14-7-8-15-30(25)38-32-20-26-27-18-22(33-16-9-17-40-33)19-29(35(27)39-31(26)21-28(32)34)36(23-10-3-1-4-11-23)24-12-5-2-6-13-24;37-32-24-13-7-8-14-29(24)38-31-19-25-26-17-21(34-35-15-16-40-34)18-28(33(26)39-30(25)20-27(31)32)36(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h2-20H,1H3;2*1-21H;1-20H
InChIKeyZKKHIEXXELPMBS-UHFFFAOYSA-N
MW2126.36 g/mol
LogP38.34
Rot. Bonds16

About 6-(furan-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;7-methyl-6-(1,3-oxazol-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-(1,3-thiazol-2-yl)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-thiophen-2-yl-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one

6-(furan-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;7-methyl-6-(1,3-oxazol-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-(1,3-thiazol-2-yl)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-thiophen-2-yl-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one (PubChem CID 165107648) has the molecular formula C139H84N6O14S2 and a molecular weight of 2126.36 g/mol. Its IUPAC name is 6-(furan-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;7-methyl-6-(1,3-oxazol-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-(1,3-thiazol-2-yl)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-thiophen-2-yl-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one.

Molecular Properties

Compound Name6-(furan-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;7-methyl-6-(1,3-oxazol-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-(1,3-thiazol-2-yl)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-thiophen-2-yl-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one
PubChem CID165107648
Molecular FormulaC139H84N6O14S2
Molecular Weight2126.36 g/mol
Exact Mass2124.55
IUPAC Name6-(furan-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;7-methyl-6-(1,3-oxazol-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-(1,3-thiazol-2-yl)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-thiophen-2-yl-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one
SMILESCc1c(-c2ncco2)cc2c(oc3cc4c(=O)c5ccccc5oc4cc32)c1N(c1ccccc1)c1ccccc1.O=c1c2ccccc2oc2cc3c(cc12)oc1c(N(c2ccccc2)c2ccccc2)cc(-c2ccco2)cc13.O=c1c2ccccc2oc2cc3c(cc12)oc1c(N(c2ccccc2)c2ccccc2)cc(-c2cccs2)cc13.O=c1c2ccccc2oc2cc3c(cc12)oc1c(N(c2ccccc2)c2ccccc2)cc(-c2nccs2)cc13
InChIInChI=1S/C35H22N2O4.C35H21NO4.C35H21NO3S.C34H20N2O3S/c1-21-25(35-36-16-17-39-35)18-27-26-19-31-28(33(38)24-14-8-9-15-29(24)40-31)20-30(26)41-34(27)32(21)37(22-10-4-2-5-11-22)23-12-6-3-7-13-23;37-34-25-14-7-8-15-31(25)39-33-20-26-27-18-22(30-16-9-17-38-30)19-29(35(27)40-32(26)21-28(33)34)36(23-10-3-1-4-11-23)24-12-5-2-6-13-24;37-34-25-14-7-8-15-30(25)38-32-20-26-27-18-22(33-16-9-17-40-33)19-29(35(27)39-31(26)21-28(32)34)36(23-10-3-1-4-11-23)24-12-5-2-6-13-24;37-32-24-13-7-8-14-29(24)38-31-19-25-26-17-21(34-35-15-16-40-34)18-28(33(26)39-30(25)20-27(31)32)36(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h2-20H,1H3;2*1-21H;1-20H
InChIKeyZKKHIEXXELPMBS-UHFFFAOYSA-N
XLogP38.34
TPSA238.42 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002126.36
LogP ≤ 538.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6-(furan-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;7-methyl-6-(1,3-oxazol-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-(1,3-thiazol-2-yl)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-thiophen-2-yl-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;7-methyl-6-(1,3-oxazol-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-(1,3-thiazol-2-yl)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-thiophen-2-yl-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one?
The IUPAC name of 6-(furan-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;7-methyl-6-(1,3-oxazol-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-(1,3-thiazol-2-yl)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-thiophen-2-yl-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one (CID 165107648) is 6-(furan-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;7-methyl-6-(1,3-oxazol-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-(1,3-thiazol-2-yl)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-thiophen-2-yl-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one.
What is the SMILES notation for 6-(furan-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;7-methyl-6-(1,3-oxazol-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-(1,3-thiazol-2-yl)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-thiophen-2-yl-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one?
The canonical SMILES for 6-(furan-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;7-methyl-6-(1,3-oxazol-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-(1,3-thiazol-2-yl)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-thiophen-2-yl-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one is Cc1c(-c2ncco2)cc2c(oc3cc4c(=O)c5ccccc5oc4cc32)c1N(c1ccccc1)c1ccccc1.O=c1c2ccccc2oc2cc3c(cc12)oc1c(N(c2ccccc2)c2ccccc2)cc(-c2ccco2)cc13.O=c1c2ccccc2oc2cc3c(cc12)oc1c(N(c2ccccc2)c2ccccc2)cc(-c2cccs2)cc13.O=c1c2ccccc2oc2cc3c(cc12)oc1c(N(c2ccccc2)c2ccccc2)cc(-c2nccs2)cc13.
What is the InChIKey of 6-(furan-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;7-methyl-6-(1,3-oxazol-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-(1,3-thiazol-2-yl)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-thiophen-2-yl-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one?
The InChIKey is ZKKHIEXXELPMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N2O4.C35H21NO4.C35H21NO3S.C34H20N2O3S/c1-21-25(35-36-16-17-39-35)18-27-26-19-31-28(33(38)24-14-8-9-15-29(24)40-31)20-30(26)41-34(27)32(21)37(22-10-4-2-5-11-22)23-12-6-3-7-13-23;37-34-25-14-7-8-15-31(25)39-33-20-26-27-18-22(30-16-9-17-38-30)19-29(35(27)40-32(26)21-28(33)34)36(23-10-3-1-4-11-23)24-12-5-2-6-13-24;37-34-25-14-7-8-15-30(25)38-32-20-26-27-18-22(33-16-9-17-40-33)19-29(35(27)39-31(26)21-28(32)34)36(23-10-3-1-4-11-23)24-12-5-2-6-13-24;37-32-24-13-7-8-14-29(24)38-31-19-25-26-17-21(34-35-15-16-40-34)18-28(33(26)39-30(25)20-27(31)32)36(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h2-20H,1H3;2*1-21H;1-20H.
What are the key properties of 6-(furan-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;7-methyl-6-(1,3-oxazol-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-(1,3-thiazol-2-yl)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-thiophen-2-yl-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one?
6-(furan-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;7-methyl-6-(1,3-oxazol-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-(1,3-thiazol-2-yl)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-thiophen-2-yl-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one has a molecular weight of 2126.36 g/mol, XLogP of 38.34, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;7-methyl-6-(1,3-oxazol-2-yl)-8-(N-phenylanilino)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-(1,3-thiazol-2-yl)-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one;8-(N-phenylanilino)-6-thiophen-2-yl-10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one is sourced from PubChem (CID 165107648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).