13,13,16,16-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,32.026,31]hexatriaconta-1(36),2,4,6,8,10,12(17),18,22,24(32),26,28,30,33-tetradecaene

C65H69BN2S — CID 174126089

About 13,13,16,16-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,32.026,31]hexatriaconta-1(36),2,4,6,8,10,12(17),18,22,24(32),26,28,30,33-tetradecaene

13,13,16,16-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,32.026,31]hexatriaconta-1(36),2,4,6,8,10,12(17),18,22,24(32),26,28,30,33-tetradecaene (PubChem CID 174126089) has the molecular formula C65H69BN2S and a molecular weight of 921.16 g/mol. Its IUPAC name is 13,13,16,16-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,32.026,31]hexatriaconta-1(36),2,4,6,8,10,12(17),18,22,24(32),26,28,30,33-tetradecaene.

Molecular Properties

• Compound Name: 13,13,16,16-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,32.026,31]hexatriaconta-1(36),2,4,6,8,10,12(17),18,22,24(32),26,28,30,33-tetradecaene
• PubChem CID: 174126089
• Molecular Formula: C65H69BN2S
• Molecular Weight: 921.16 g/mol
• Exact Mass: 920.53
• IUPAC Name: 13,13,16,16-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,32.026,31]hexatriaconta-1(36),2,4,6,8,10,12(17),18,22,24(32),26,28,30,33-tetradecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5c(cc6ccccc6c51)-c1cc5c(cc1N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C)sc1ccccc14)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C65H69BN2S/c1-38-30-47-50(64(10,11)28-26-61(47,4)5)35-53(38)67-55-34-44-42-20-16-17-21-56(42)69-57(44)37-52(55)66-58-45(31-39-18-14-15-19-41(39)59(58)67)43-33-49-51(65(12,13)29-27-63(49,8)9)36-54(43)68(66)40-22-23-46-48(32-40)62(6,7)25-24-60(46,2)3/h14-23,30-37H,24-29H2,1-13H3
• InChIKey: CCKOFWVKYWNJNX-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.16
LogP ≤ 5	17.27
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 13,13,16,16-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,32.026,31]hexatriaconta-1(36),2,4,6,8,10,12(17),18,22,24(32),26,28,30,33-tetradecaene?

The IUPAC name of 13,13,16,16-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,32.026,31]hexatriaconta-1(36),2,4,6,8,10,12(17),18,22,24(32),26,28,30,33-tetradecaene (CID 174126089) is 13,13,16,16-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,32.026,31]hexatriaconta-1(36),2,4,6,8,10,12(17),18,22,24(32),26,28,30,33-tetradecaene.

What is the SMILES notation for 13,13,16,16-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,32.026,31]hexatriaconta-1(36),2,4,6,8,10,12(17),18,22,24(32),26,28,30,33-tetradecaene?

The canonical SMILES for 13,13,16,16-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,32.026,31]hexatriaconta-1(36),2,4,6,8,10,12(17),18,22,24(32),26,28,30,33-tetradecaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5c(cc6ccccc6c51)-c1cc5c(cc1N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C)sc1ccccc14)C(C)(C)CCC2(C)C.

What is the InChIKey of 13,13,16,16-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,32.026,31]hexatriaconta-1(36),2,4,6,8,10,12(17),18,22,24(32),26,28,30,33-tetradecaene?

The InChIKey is CCKOFWVKYWNJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H69BN2S/c1-38-30-47-50(64(10,11)28-26-61(47,4)5)35-53(38)67-55-34-44-42-20-16-17-21-56(42)69-57(44)37-52(55)66-58-45(31-39-18-14-15-19-41(39)59(58)67)43-33-49-51(65(12,13)29-27-63(49,8)9)36-54(43)68(66)40-22-23-46-48(32-40)62(6,7)25-24-60(46,2)3/h14-23,30-37H,24-29H2,1-13H3.

What are the key properties of 13,13,16,16-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,32.026,31]hexatriaconta-1(36),2,4,6,8,10,12(17),18,22,24(32),26,28,30,33-tetradecaene?

13,13,16,16-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,32.026,31]hexatriaconta-1(36),2,4,6,8,10,12(17),18,22,24(32),26,28,30,33-tetradecaene has a molecular weight of 921.16 g/mol, XLogP of 17.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13,16,16-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,32.026,31]hexatriaconta-1(36),2,4,6,8,10,12(17),18,22,24(32),26,28,30,33-tetradecaene is sourced from PubChem (CID 174126089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).