13,28-bis(2,4,6-trimethylphenyl)-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;tri(propan-2-yl)-[2-(28-prop-1-ynyl-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaen-13-yl)ethynyl]silane;tri(propan-2-yl)-[2-(28-prop-1-ynyl-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaen-13-yl)ethynyl]silane

C176H140O4S4Si2 — CID 159976701

About 13,28-bis(2,4,6-trimethylphenyl)-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;tri(propan-2-yl)-[2-(28-prop-1-ynyl-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaen-13-yl)ethynyl]silane;tri(propan-2-yl)-[2-(28-prop-1-ynyl-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaen-13-yl)ethynyl]silane

13,28-bis(2,4,6-trimethylphenyl)-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;tri(propan-2-yl)-[2-(28-prop-1-ynyl-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaen-13-yl)ethynyl]silane;tri(propan-2-yl)-[2-(28-prop-1-ynyl-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaen-13-yl)ethynyl]silane (PubChem CID 159976701) has the molecular formula C176H140O4S4Si2 and a molecular weight of 2503.49 g/mol. Its IUPAC name is 13,28-bis(2,4,6-trimethylphenyl)-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;tri(propan-2-yl)-[2-(28-prop-1-ynyl-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaen-13-yl)ethynyl]silane;tri(propan-2-yl)-[2-(28-prop-1-ynyl-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaen-13-yl)ethynyl]silane.

Molecular Properties

• Compound Name: 13,28-bis(2,4,6-trimethylphenyl)-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;tri(propan-2-yl)-[2-(28-prop-1-ynyl-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaen-13-yl)ethynyl]silane;tri(propan-2-yl)-[2-(28-prop-1-ynyl-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaen-13-yl)ethynyl]silane
• PubChem CID: 159976701
• Molecular Formula: C176H140O4S4Si2
• Molecular Weight: 2503.49 g/mol
• Exact Mass: 2500.92
• IUPAC Name: 13,28-bis(2,4,6-trimethylphenyl)-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;tri(propan-2-yl)-[2-(28-prop-1-ynyl-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaen-13-yl)ethynyl]silane;tri(propan-2-yl)-[2-(28-prop-1-ynyl-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaen-13-yl)ethynyl]silane
• SMILES: CC#CC1=c2cc3cc4c(cc3cc2-c2c1sc1ccccc21)=C(C#C[Si](C(C)C)(C(C)C)C(C)C)c1oc2ccccc2c1-4.CC#CC1=c2cc3cc4c(cc3cc2-c2sc3ccccc3c21)=C(C#C[Si](C(C)C)(C(C)C)C(C)C)c1c-4oc2ccccc12.Cc1cc(C)c(C2=c3cc4cc5c(cc4cc3-c3c2oc2ccccc32)=C(c2c(C)cc(C)cc2C)c2sc3ccccc3c2-5)c(C)c1.Cc1cc(C)c(C2=c3cc4cc5c(cc4cc3-c3oc4ccccc4c32)=C(c2c(C)cc(C)cc2C)c2c-5sc3ccccc23)c(C)c1
• InChI: InChI=1S/2C46H34OS.2C42H36OSSi/c1-23-15-25(3)39(26(4)16-23)41-33-19-30-22-36-34(20-29(30)21-35(33)45-43(41)31-11-7-9-13-37(31)47-45)42(40-27(5)17-24(2)18-28(40)6)44-32-12-8-10-14-38(32)48-46(36)44;1-23-15-25(3)39(26(4)16-23)43-35-21-30-20-34-36(22-29(30)19-33(35)41-31-11-7-9-13-37(31)47-45(41)43)44(40-27(5)17-24(2)18-28(40)6)46-42(34)32-12-8-10-14-38(32)48-46;1-8-13-29-34-21-27-22-35-33(20-28(27)23-36(34)42-40(29)32-15-10-12-17-38(32)44-42)30(18-19-45(24(2)3,25(4)5)26(6)7)39-31-14-9-11-16-37(31)43-41(35)39;1-8-13-30-34-21-28-22-35-33(20-27(28)23-36(34)40-32-15-10-12-17-38(32)44-42(30)40)29(18-19-45(24(2)3,25(4)5)26(6)7)41-39(35)31-14-9-11-16-37(31)43-41/h2*7-22H,1-6H3;2*9-12,14-17,20-26H,1-7H3
• InChIKey: OFGCORMAGGYQHR-UHFFFAOYSA-N
• XLogP: 43.02
• TPSA: 52.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2503.49
LogP ≤ 5	43.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13,28-bis(2,4,6-trimethylphenyl)-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;tri(propan-2-yl)-[2-(28-prop-1-ynyl-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaen-13-yl)ethynyl]silane;tri(propan-2-yl)-[2-(28-prop-1-ynyl-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaen-13-yl)ethynyl]silane?

The IUPAC name of 13,28-bis(2,4,6-trimethylphenyl)-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;tri(propan-2-yl)-[2-(28-prop-1-ynyl-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaen-13-yl)ethynyl]silane;tri(propan-2-yl)-[2-(28-prop-1-ynyl-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaen-13-yl)ethynyl]silane (CID 159976701) is 13,28-bis(2,4,6-trimethylphenyl)-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;tri(propan-2-yl)-[2-(28-prop-1-ynyl-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaen-13-yl)ethynyl]silane;tri(propan-2-yl)-[2-(28-prop-1-ynyl-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaen-13-yl)ethynyl]silane.

What is the SMILES notation for 13,28-bis(2,4,6-trimethylphenyl)-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;tri(propan-2-yl)-[2-(28-prop-1-ynyl-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaen-13-yl)ethynyl]silane;tri(propan-2-yl)-[2-(28-prop-1-ynyl-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaen-13-yl)ethynyl]silane?

The canonical SMILES for 13,28-bis(2,4,6-trimethylphenyl)-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;tri(propan-2-yl)-[2-(28-prop-1-ynyl-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaen-13-yl)ethynyl]silane;tri(propan-2-yl)-[2-(28-prop-1-ynyl-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaen-13-yl)ethynyl]silane is CC#CC1=c2cc3cc4c(cc3cc2-c2c1sc1ccccc21)=C(C#C[Si](C(C)C)(C(C)C)C(C)C)c1oc2ccccc2c1-4.CC#CC1=c2cc3cc4c(cc3cc2-c2sc3ccccc3c21)=C(C#C[Si](C(C)C)(C(C)C)C(C)C)c1c-4oc2ccccc12.Cc1cc(C)c(C2=c3cc4cc5c(cc4cc3-c3c2oc2ccccc32)=C(c2c(C)cc(C)cc2C)c2sc3ccccc3c2-5)c(C)c1.Cc1cc(C)c(C2=c3cc4cc5c(cc4cc3-c3oc4ccccc4c32)=C(c2c(C)cc(C)cc2C)c2c-5sc3ccccc23)c(C)c1.

What is the InChIKey of 13,28-bis(2,4,6-trimethylphenyl)-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;tri(propan-2-yl)-[2-(28-prop-1-ynyl-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaen-13-yl)ethynyl]silane;tri(propan-2-yl)-[2-(28-prop-1-ynyl-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaen-13-yl)ethynyl]silane?

The InChIKey is OFGCORMAGGYQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C46H34OS.2C42H36OSSi/c1-23-15-25(3)39(26(4)16-23)41-33-19-30-22-36-34(20-29(30)21-35(33)45-43(41)31-11-7-9-13-37(31)47-45)42(40-27(5)17-24(2)18-28(40)6)44-32-12-8-10-14-38(32)48-46(36)44;1-23-15-25(3)39(26(4)16-23)43-35-21-30-20-34-36(22-29(30)19-33(35)41-31-11-7-9-13-37(31)47-45(41)43)44(40-27(5)17-24(2)18-28(40)6)46-42(34)32-12-8-10-14-38(32)48-46;1-8-13-29-34-21-27-22-35-33(20-28(27)23-36(34)42-40(29)32-15-10-12-17-38(32)44-42)30(18-19-45(24(2)3,25(4)5)26(6)7)39-31-14-9-11-16-37(31)43-41(35)39;1-8-13-30-34-21-28-22-35-33(20-27(28)23-36(34)40-32-15-10-12-17-38(32)44-42(30)40)29(18-19-45(24(2)3,25(4)5)26(6)7)41-39(35)31-14-9-11-16-37(31)43-41/h2*7-22H,1-6H3;2*9-12,14-17,20-26H,1-7H3.

What are the key properties of 13,28-bis(2,4,6-trimethylphenyl)-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;tri(propan-2-yl)-[2-(28-prop-1-ynyl-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaen-13-yl)ethynyl]silane;tri(propan-2-yl)-[2-(28-prop-1-ynyl-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaen-13-yl)ethynyl]silane?

13,28-bis(2,4,6-trimethylphenyl)-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;tri(propan-2-yl)-[2-(28-prop-1-ynyl-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaen-13-yl)ethynyl]silane;tri(propan-2-yl)-[2-(28-prop-1-ynyl-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaen-13-yl)ethynyl]silane has a molecular weight of 2503.49 g/mol, XLogP of 43.02, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13,28-bis(2,4,6-trimethylphenyl)-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;tri(propan-2-yl)-[2-(28-prop-1-ynyl-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaen-13-yl)ethynyl]silane;tri(propan-2-yl)-[2-(28-prop-1-ynyl-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaen-13-yl)ethynyl]silane is sourced from PubChem (CID 159976701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).