bis(8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene);8,21-dimethyl-26-(4-methylphenyl)-5-oxa-13,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene

C93H63N3O3S6 — CID 157307494

About bis(8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene);8,21-dimethyl-26-(4-methylphenyl)-5-oxa-13,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene

bis(8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene);8,21-dimethyl-26-(4-methylphenyl)-5-oxa-13,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene (PubChem CID 157307494) has the molecular formula C93H63N3O3S6 and a molecular weight of 1462.95 g/mol. Its IUPAC name is bis(8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene);8,21-dimethyl-26-(4-methylphenyl)-5-oxa-13,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: bis(8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene);8,21-dimethyl-26-(4-methylphenyl)-5-oxa-13,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
• PubChem CID: 157307494
• Molecular Formula: C93H63N3O3S6
• Molecular Weight: 1462.95 g/mol
• Exact Mass: 1461.32
• IUPAC Name: bis(8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene);8,21-dimethyl-26-(4-methylphenyl)-5-oxa-13,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
• SMILES: Cc1ccc(-n2c3cc(C)ccc3c3sc4cc5c(cc4c32)sc2c3ccc(C)cc3oc52)cc1.Cc1ccc(-n2c3cc(C)ccc3c3sc4cc5c(cc4c32)sc2c3ccc(C)cc3oc52)cc1.Cc1ccc(-n2c3cc4c(cc3c3sc5cc(C)ccc5c32)sc2c3ccc(C)cc3oc42)cc1
• InChI: InChI=1S/3C31H21NOS2/c1-16-4-8-19(9-5-16)32-24-14-23-27(35-31-20-10-6-17(2)12-25(20)33-29(23)31)15-22(24)30-28(32)21-11-7-18(3)13-26(21)34-30;2*1-16-4-8-19(9-5-16)32-24-12-17(2)6-10-20(24)30-28(32)22-14-27-23(15-26(22)34-30)29-31(35-27)21-11-7-18(3)13-25(21)33-29/h3*4-15H,1-3H3
• InChIKey: BCQQBQCTMLPJKS-UHFFFAOYSA-N
• XLogP: 30.11
• TPSA: 54.21 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.95
LogP ≤ 5	30.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of bis(8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene);8,21-dimethyl-26-(4-methylphenyl)-5-oxa-13,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?

The IUPAC name of bis(8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene);8,21-dimethyl-26-(4-methylphenyl)-5-oxa-13,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene (CID 157307494) is bis(8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene);8,21-dimethyl-26-(4-methylphenyl)-5-oxa-13,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene.

What is the SMILES notation for bis(8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene);8,21-dimethyl-26-(4-methylphenyl)-5-oxa-13,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?

The canonical SMILES for bis(8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene);8,21-dimethyl-26-(4-methylphenyl)-5-oxa-13,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene is Cc1ccc(-n2c3cc(C)ccc3c3sc4cc5c(cc4c32)sc2c3ccc(C)cc3oc52)cc1.Cc1ccc(-n2c3cc(C)ccc3c3sc4cc5c(cc4c32)sc2c3ccc(C)cc3oc52)cc1.Cc1ccc(-n2c3cc4c(cc3c3sc5cc(C)ccc5c32)sc2c3ccc(C)cc3oc42)cc1.

What is the InChIKey of bis(8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene);8,21-dimethyl-26-(4-methylphenyl)-5-oxa-13,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?

The InChIKey is BCQQBQCTMLPJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C31H21NOS2/c1-16-4-8-19(9-5-16)32-24-14-23-27(35-31-20-10-6-17(2)12-25(20)33-29(23)31)15-22(24)30-28(32)21-11-7-18(3)13-26(21)34-30;2*1-16-4-8-19(9-5-16)32-24-12-17(2)6-10-20(24)30-28(32)22-14-27-23(15-26(22)34-30)29-31(35-27)21-11-7-18(3)13-25(21)33-29/h3*4-15H,1-3H3.

What are the key properties of bis(8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene);8,21-dimethyl-26-(4-methylphenyl)-5-oxa-13,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?

bis(8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene);8,21-dimethyl-26-(4-methylphenyl)-5-oxa-13,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene has a molecular weight of 1462.95 g/mol, XLogP of 30.11, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene);8,21-dimethyl-26-(4-methylphenyl)-5-oxa-13,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene is sourced from PubChem (CID 157307494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).