15-tert-butyl-9-cyclohexyl-1,25-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene

C67H81BN2S — CID 167372916

About 15-tert-butyl-9-cyclohexyl-1,25-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene

15-tert-butyl-9-cyclohexyl-1,25-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene (PubChem CID 167372916) has the molecular formula C67H81BN2S and a molecular weight of 957.28 g/mol. Its IUPAC name is 15-tert-butyl-9-cyclohexyl-1,25-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene.

Molecular Properties

• Compound Name: 15-tert-butyl-9-cyclohexyl-1,25-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene
• PubChem CID: 167372916
• Molecular Formula: C67H81BN2S
• Molecular Weight: 957.28 g/mol
• Exact Mass: 956.62
• IUPAC Name: 15-tert-butyl-9-cyclohexyl-1,25-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene
• SMILES: Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4sc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(C5CCCCC5)cc1c43)C1(C)CCC6(C)CC1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C67H81BN2S/c1-40-32-47-49(65(11,12)27-26-63(47,7)8)38-53(40)70-54-35-43(61(2,3)4)20-23-52(54)68-58-55(33-42(34-56(58)70)41-18-16-15-17-19-41)69(44-21-22-46-48(36-44)64(9,10)25-24-62(46,5)6)59-45-37-50-51(39-57(45)71-60(59)68)67(14)30-28-66(50,13)29-31-67/h20-23,32-39,41H,15-19,24-31H2,1-14H3
• InChIKey: WRTFWVHTMBOPPZ-UHFFFAOYSA-N
• XLogP: 17.44
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.28
LogP ≤ 5	17.44
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 15-tert-butyl-9-cyclohexyl-1,25-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene?

The IUPAC name of 15-tert-butyl-9-cyclohexyl-1,25-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene (CID 167372916) is 15-tert-butyl-9-cyclohexyl-1,25-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene.

What is the SMILES notation for 15-tert-butyl-9-cyclohexyl-1,25-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene?

The canonical SMILES for 15-tert-butyl-9-cyclohexyl-1,25-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene is Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4sc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(C5CCCCC5)cc1c43)C1(C)CCC6(C)CC1)C(C)(C)CCC2(C)C.

What is the InChIKey of 15-tert-butyl-9-cyclohexyl-1,25-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene?

The InChIKey is WRTFWVHTMBOPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H81BN2S/c1-40-32-47-49(65(11,12)27-26-63(47,7)8)38-53(40)70-54-35-43(61(2,3)4)20-23-52(54)68-58-55(33-42(34-56(58)70)41-18-16-15-17-19-41)69(44-21-22-46-48(36-44)64(9,10)25-24-62(46,5)6)59-45-37-50-51(39-57(45)71-60(59)68)67(14)30-28-66(50,13)29-31-67/h20-23,32-39,41H,15-19,24-31H2,1-14H3.

What are the key properties of 15-tert-butyl-9-cyclohexyl-1,25-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene?

15-tert-butyl-9-cyclohexyl-1,25-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene has a molecular weight of 957.28 g/mol, XLogP of 17.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-9-cyclohexyl-1,25-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene is sourced from PubChem (CID 167372916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).