4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24(32),25,27,29,33-heptadecaene

C57H55BN2S — CID 174132866

About 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24(32),25,27,29,33-heptadecaene

4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24(32),25,27,29,33-heptadecaene (PubChem CID 174132866) has the molecular formula C57H55BN2S and a molecular weight of 810.96 g/mol. Its IUPAC name is 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24(32),25,27,29,33-heptadecaene.

Molecular Properties

• Compound Name: 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24(32),25,27,29,33-heptadecaene
• PubChem CID: 174132866
• Molecular Formula: C57H55BN2S
• Molecular Weight: 810.96 g/mol
• Exact Mass: 810.42
• IUPAC Name: 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24(32),25,27,29,33-heptadecaene
• SMILES: Cc1cc2c(cc1N1B3c4c(cc5ccccc5c4-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc3c54)-c3c1ccc1sc4ccccc4c31)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C57H55BN2S/c1-32-26-41-42(57(10,11)25-24-56(41,8)9)31-46(32)60-45-22-23-48-50(37-18-14-15-19-47(37)61-48)49(45)40-27-33-16-12-13-17-36(33)53-51(40)58(60)43-30-35(55(5,6)7)29-39-38-28-34(54(2,3)4)20-21-44(38)59(53)52(39)43/h12-23,26-31H,24-25H2,1-11H3
• InChIKey: IZQBOGLMOKFUEY-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.96
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24(32),25,27,29,33-heptadecaene?

The IUPAC name of 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24(32),25,27,29,33-heptadecaene (CID 174132866) is 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24(32),25,27,29,33-heptadecaene.

What is the SMILES notation for 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24(32),25,27,29,33-heptadecaene?

The canonical SMILES for 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24(32),25,27,29,33-heptadecaene is Cc1cc2c(cc1N1B3c4c(cc5ccccc5c4-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc3c54)-c3c1ccc1sc4ccccc4c31)C(C)(C)CCC2(C)C.

What is the InChIKey of 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24(32),25,27,29,33-heptadecaene?

The InChIKey is IZQBOGLMOKFUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55BN2S/c1-32-26-41-42(57(10,11)25-24-56(41,8)9)31-46(32)60-45-22-23-48-50(37-18-14-15-19-47(37)61-48)49(45)40-27-33-16-12-13-17-36(33)53-51(40)58(60)43-30-35(55(5,6)7)29-39-38-28-34(54(2,3)4)20-21-44(38)59(53)52(39)43/h12-23,26-31H,24-25H2,1-11H3.

What are the key properties of 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24(32),25,27,29,33-heptadecaene?

4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24(32),25,27,29,33-heptadecaene has a molecular weight of 810.96 g/mol, XLogP of 14.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24(32),25,27,29,33-heptadecaene is sourced from PubChem (CID 174132866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).