5,5,8,8-tetramethyl-12,35-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-thia-12,35-diaza-1-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.022,34.024,32.025,30]hexatriaconta-2,4(9),10,13,15,17,19,21(36),22(34),23,25,27,29,32-tetradecaene

C64H67BN2S — CID 174017081

About 5,5,8,8-tetramethyl-12,35-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-thia-12,35-diaza-1-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.022,34.024,32.025,30]hexatriaconta-2,4(9),10,13,15,17,19,21(36),22(34),23,25,27,29,32-tetradecaene

5,5,8,8-tetramethyl-12,35-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-thia-12,35-diaza-1-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.022,34.024,32.025,30]hexatriaconta-2,4(9),10,13,15,17,19,21(36),22(34),23,25,27,29,32-tetradecaene (PubChem CID 174017081) has the molecular formula C64H67BN2S and a molecular weight of 907.13 g/mol. Its IUPAC name is 5,5,8,8-tetramethyl-12,35-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-thia-12,35-diaza-1-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.022,34.024,32.025,30]hexatriaconta-2,4(9),10,13,15,17,19,21(36),22(34),23,25,27,29,32-tetradecaene.

Molecular Properties

• Compound Name: 5,5,8,8-tetramethyl-12,35-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-thia-12,35-diaza-1-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.022,34.024,32.025,30]hexatriaconta-2,4(9),10,13,15,17,19,21(36),22(34),23,25,27,29,32-tetradecaene
• PubChem CID: 174017081
• Molecular Formula: C64H67BN2S
• Molecular Weight: 907.13 g/mol
• Exact Mass: 906.51
• IUPAC Name: 5,5,8,8-tetramethyl-12,35-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-thia-12,35-diaza-1-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.022,34.024,32.025,30]hexatriaconta-2,4(9),10,13,15,17,19,21(36),22(34),23,25,27,29,32-tetradecaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3B4c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc7ccccc7c(c54)-c4cc5c(cc43)sc3ccccc35)C(C)(C)CCC6(C)C)ccc21
• InChI: InChI=1S/C64H67BN2S/c1-59(2)25-27-61(5,6)47-32-39(21-23-45(47)59)66-53-36-50-49(63(9,10)29-30-64(50,11)12)35-51(53)65-58-54(66)31-38-17-13-14-18-41(38)57(58)44-34-43-42-19-15-16-20-55(42)68-56(43)37-52(44)67(65)40-22-24-46-48(33-40)62(7,8)28-26-60(46,3)4/h13-24,31-37H,25-30H2,1-12H3
• InChIKey: DLTXKWJITPOWGQ-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.13
LogP ≤ 5	16.96
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 5,5,8,8-tetramethyl-12,35-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-thia-12,35-diaza-1-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.022,34.024,32.025,30]hexatriaconta-2,4(9),10,13,15,17,19,21(36),22(34),23,25,27,29,32-tetradecaene?

The IUPAC name of 5,5,8,8-tetramethyl-12,35-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-thia-12,35-diaza-1-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.022,34.024,32.025,30]hexatriaconta-2,4(9),10,13,15,17,19,21(36),22(34),23,25,27,29,32-tetradecaene (CID 174017081) is 5,5,8,8-tetramethyl-12,35-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-thia-12,35-diaza-1-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.022,34.024,32.025,30]hexatriaconta-2,4(9),10,13,15,17,19,21(36),22(34),23,25,27,29,32-tetradecaene.

What is the SMILES notation for 5,5,8,8-tetramethyl-12,35-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-thia-12,35-diaza-1-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.022,34.024,32.025,30]hexatriaconta-2,4(9),10,13,15,17,19,21(36),22(34),23,25,27,29,32-tetradecaene?

The canonical SMILES for 5,5,8,8-tetramethyl-12,35-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-thia-12,35-diaza-1-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.022,34.024,32.025,30]hexatriaconta-2,4(9),10,13,15,17,19,21(36),22(34),23,25,27,29,32-tetradecaene is CC1(C)CCC(C)(C)c2cc(N3B4c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc7ccccc7c(c54)-c4cc5c(cc43)sc3ccccc35)C(C)(C)CCC6(C)C)ccc21.

What is the InChIKey of 5,5,8,8-tetramethyl-12,35-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-thia-12,35-diaza-1-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.022,34.024,32.025,30]hexatriaconta-2,4(9),10,13,15,17,19,21(36),22(34),23,25,27,29,32-tetradecaene?

The InChIKey is DLTXKWJITPOWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H67BN2S/c1-59(2)25-27-61(5,6)47-32-39(21-23-45(47)59)66-53-36-50-49(63(9,10)29-30-64(50,11)12)35-51(53)65-58-54(66)31-38-17-13-14-18-41(38)57(58)44-34-43-42-19-15-16-20-55(42)68-56(43)37-52(44)67(65)40-22-24-46-48(33-40)62(7,8)28-26-60(46,3)4/h13-24,31-37H,25-30H2,1-12H3.

What are the key properties of 5,5,8,8-tetramethyl-12,35-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-thia-12,35-diaza-1-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.022,34.024,32.025,30]hexatriaconta-2,4(9),10,13,15,17,19,21(36),22(34),23,25,27,29,32-tetradecaene?

5,5,8,8-tetramethyl-12,35-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-thia-12,35-diaza-1-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.022,34.024,32.025,30]hexatriaconta-2,4(9),10,13,15,17,19,21(36),22(34),23,25,27,29,32-tetradecaene has a molecular weight of 907.13 g/mol, XLogP of 16.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8-tetramethyl-12,35-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-thia-12,35-diaza-1-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.022,34.024,32.025,30]hexatriaconta-2,4(9),10,13,15,17,19,21(36),22(34),23,25,27,29,32-tetradecaene is sourced from PubChem (CID 174017081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).