bis(17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid);bis(21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid)

C146H156Cl4F4N20O12S6 — CID 165033443

About bis(17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid);bis(21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid)

bis(17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid);bis(21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid) (PubChem CID 165033443) has the molecular formula C146H156Cl4F4N20O12S6 and a molecular weight of 2793.19 g/mol. Its IUPAC name is bis(17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid);bis(21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid).

Molecular Properties

• Compound Name: bis(17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid);bis(21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid)
• PubChem CID: 165033443
• Molecular Formula: C146H156Cl4F4N20O12S6
• Molecular Weight: 2793.19 g/mol
• Exact Mass: 2788.92
• IUPAC Name: bis(17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid);bis(21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid)
• SMILES: Cc1c2c(nn1C)CSCc1cc(n(C)n1)CC(F)(F)c1cc3c(c(c1)OCCCc1c(C(=O)O)n(C)c4c-2c(Cl)ccc14)CCCC3.Cc1c2c(nn1C)CSCc1cc(n(C)n1)CC(F)(F)c1cc3c(c(c1)OCCCc1c(C(=O)O)n(C)c4c-2c(Cl)ccc14)CCCC3.Cn1nc2cc1CSc1cc3c(c(c1)OCCCc1c(C(=O)O)n(C)c4c(c(Cl)ccc14)-c1c(nn4c1CCCC4)CSC2)CCCC3.Cn1nc2cc1CSc1cc3c(c(c1)OCCCc1c(C(=O)O)n(C)c4c(c(Cl)ccc14)-c1c(nn4c1CCCC4)CSC2)CCCC3
• InChI: InChI=1S/2C37H40ClN5O3S2.2C36H38ClF2N5O3S/c2*1-41-35-28-12-13-29(38)33(35)34-30(40-43-14-6-5-11-31(34)43)21-47-19-23-17-24(42(2)39-23)20-48-25-16-22-8-3-4-9-26(22)32(18-25)46-15-7-10-27(28)36(41)37(44)45;2*1-20-31-29(41-43(20)3)19-48-18-23-16-24(44(4)40-23)17-36(38,39)22-14-21-8-5-6-9-25(21)30(15-22)47-13-7-10-26-27-11-12-28(37)32(31)33(27)42(2)34(26)35(45)46/h2*12-13,16-18H,3-11,14-15,19-21H2,1-2H3,(H,44,45);2*11-12,14-16H,5-10,13,17-19H2,1-4H3,(H,45,46)
• InChIKey: NADHCDUTDVWEDP-UHFFFAOYSA-N
• XLogP: 32.67
• TPSA: 348.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 4
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2793.19
LogP ≤ 5	32.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid);bis(21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid)?

The IUPAC name of bis(17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid);bis(21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid) (CID 165033443) is bis(17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid);bis(21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid).

What is the SMILES notation for bis(17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid);bis(21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid)?

The canonical SMILES for bis(17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid);bis(21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid) is Cc1c2c(nn1C)CSCc1cc(n(C)n1)CC(F)(F)c1cc3c(c(c1)OCCCc1c(C(=O)O)n(C)c4c-2c(Cl)ccc14)CCCC3.Cc1c2c(nn1C)CSCc1cc(n(C)n1)CC(F)(F)c1cc3c(c(c1)OCCCc1c(C(=O)O)n(C)c4c-2c(Cl)ccc14)CCCC3.Cn1nc2cc1CSc1cc3c(c(c1)OCCCc1c(C(=O)O)n(C)c4c(c(Cl)ccc14)-c1c(nn4c1CCCC4)CSC2)CCCC3.Cn1nc2cc1CSc1cc3c(c(c1)OCCCc1c(C(=O)O)n(C)c4c(c(Cl)ccc14)-c1c(nn4c1CCCC4)CSC2)CCCC3.

What is the InChIKey of bis(17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid);bis(21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid)?

The InChIKey is NADHCDUTDVWEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H40ClN5O3S2.2C36H38ClF2N5O3S/c2*1-41-35-28-12-13-29(38)33(35)34-30(40-43-14-6-5-11-31(34)43)21-47-19-23-17-24(42(2)39-23)20-48-25-16-22-8-3-4-9-26(22)32(18-25)46-15-7-10-27(28)36(41)37(44)45;2*1-20-31-29(41-43(20)3)19-48-18-23-16-24(44(4)40-23)17-36(38,39)22-14-21-8-5-6-9-25(21)30(15-22)47-13-7-10-26-27-11-12-28(37)32(31)33(27)42(2)34(26)35(45)46/h2*12-13,16-18H,3-11,14-15,19-21H2,1-2H3,(H,44,45);2*11-12,14-16H,5-10,13,17-19H2,1-4H3,(H,45,46).

What are the key properties of bis(17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid);bis(21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid)?

bis(17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid);bis(21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid) has a molecular weight of 2793.19 g/mol, XLogP of 32.67, 4 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis(17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid);bis(21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid) is sourced from PubChem (CID 165033443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).