7,22-bis(4-tert-butylphenyl)-4-cyclohexyl-10,10,13,13-tetramethyl-28-oxa-15-thia-1,7,22-triaza-17-boranonacyclo[19.12.2.12,6.123,27.129,33.08,16.09,14.018,34.017,38]octatriaconta-2,4,6(38),8(16),9(14),18(34),19,21(35),23(37),24,26,29,31,33(36)-tetradecaene

C62H66BN3OS — CID 170666797

About 7,22-bis(4-tert-butylphenyl)-4-cyclohexyl-10,10,13,13-tetramethyl-28-oxa-15-thia-1,7,22-triaza-17-boranonacyclo[19.12.2.12,6.123,27.129,33.08,16.09,14.018,34.017,38]octatriaconta-2,4,6(38),8(16),9(14),18(34),19,21(35),23(37),24,26,29,31,33(36)-tetradecaene

7,22-bis(4-tert-butylphenyl)-4-cyclohexyl-10,10,13,13-tetramethyl-28-oxa-15-thia-1,7,22-triaza-17-boranonacyclo[19.12.2.12,6.123,27.129,33.08,16.09,14.018,34.017,38]octatriaconta-2,4,6(38),8(16),9(14),18(34),19,21(35),23(37),24,26,29,31,33(36)-tetradecaene (PubChem CID 170666797) has the molecular formula C62H66BN3OS and a molecular weight of 912.11 g/mol. Its IUPAC name is 7,22-bis(4-tert-butylphenyl)-4-cyclohexyl-10,10,13,13-tetramethyl-28-oxa-15-thia-1,7,22-triaza-17-boranonacyclo[19.12.2.12,6.123,27.129,33.08,16.09,14.018,34.017,38]octatriaconta-2,4,6(38),8(16),9(14),18(34),19,21(35),23(37),24,26,29,31,33(36)-tetradecaene.

Molecular Properties

• Compound Name: 7,22-bis(4-tert-butylphenyl)-4-cyclohexyl-10,10,13,13-tetramethyl-28-oxa-15-thia-1,7,22-triaza-17-boranonacyclo[19.12.2.12,6.123,27.129,33.08,16.09,14.018,34.017,38]octatriaconta-2,4,6(38),8(16),9(14),18(34),19,21(35),23(37),24,26,29,31,33(36)-tetradecaene
• PubChem CID: 170666797
• Molecular Formula: C62H66BN3OS
• Molecular Weight: 912.11 g/mol
• Exact Mass: 911.50
• IUPAC Name: 7,22-bis(4-tert-butylphenyl)-4-cyclohexyl-10,10,13,13-tetramethyl-28-oxa-15-thia-1,7,22-triaza-17-boranonacyclo[19.12.2.12,6.123,27.129,33.08,16.09,14.018,34.017,38]octatriaconta-2,4,6(38),8(16),9(14),18(34),19,21(35),23(37),24,26,29,31,33(36)-tetradecaene
• SMILES: CC(C)(C)c1ccc(N2c3cccc(c3)Oc3cccc(c3)N3c4cc2ccc4B2c4sc5c(c4N(c4ccc(C(C)(C)C)cc4)c4cc(C6CCCCC6)cc3c42)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C62H66BN3OS/c1-59(2,3)41-22-26-43(27-23-41)64-45-18-14-20-48(36-45)67-49-21-15-19-46(37-49)65-51-38-47(64)30-31-50(51)63-55-52(65)34-40(39-16-12-11-13-17-39)35-53(55)66(44-28-24-42(25-29-44)60(4,5)6)56-54-57(68-58(56)63)62(9,10)33-32-61(54,7)8/h14-15,18-31,34-39H,11-13,16-17,32-33H2,1-10H3
• InChIKey: GFJRPWSOKZWQEG-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 18.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.11
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,22-bis(4-tert-butylphenyl)-4-cyclohexyl-10,10,13,13-tetramethyl-28-oxa-15-thia-1,7,22-triaza-17-boranonacyclo[19.12.2.12,6.123,27.129,33.08,16.09,14.018,34.017,38]octatriaconta-2,4,6(38),8(16),9(14),18(34),19,21(35),23(37),24,26,29,31,33(36)-tetradecaene?

The IUPAC name of 7,22-bis(4-tert-butylphenyl)-4-cyclohexyl-10,10,13,13-tetramethyl-28-oxa-15-thia-1,7,22-triaza-17-boranonacyclo[19.12.2.12,6.123,27.129,33.08,16.09,14.018,34.017,38]octatriaconta-2,4,6(38),8(16),9(14),18(34),19,21(35),23(37),24,26,29,31,33(36)-tetradecaene (CID 170666797) is 7,22-bis(4-tert-butylphenyl)-4-cyclohexyl-10,10,13,13-tetramethyl-28-oxa-15-thia-1,7,22-triaza-17-boranonacyclo[19.12.2.12,6.123,27.129,33.08,16.09,14.018,34.017,38]octatriaconta-2,4,6(38),8(16),9(14),18(34),19,21(35),23(37),24,26,29,31,33(36)-tetradecaene.

What is the SMILES notation for 7,22-bis(4-tert-butylphenyl)-4-cyclohexyl-10,10,13,13-tetramethyl-28-oxa-15-thia-1,7,22-triaza-17-boranonacyclo[19.12.2.12,6.123,27.129,33.08,16.09,14.018,34.017,38]octatriaconta-2,4,6(38),8(16),9(14),18(34),19,21(35),23(37),24,26,29,31,33(36)-tetradecaene?

The canonical SMILES for 7,22-bis(4-tert-butylphenyl)-4-cyclohexyl-10,10,13,13-tetramethyl-28-oxa-15-thia-1,7,22-triaza-17-boranonacyclo[19.12.2.12,6.123,27.129,33.08,16.09,14.018,34.017,38]octatriaconta-2,4,6(38),8(16),9(14),18(34),19,21(35),23(37),24,26,29,31,33(36)-tetradecaene is CC(C)(C)c1ccc(N2c3cccc(c3)Oc3cccc(c3)N3c4cc2ccc4B2c4sc5c(c4N(c4ccc(C(C)(C)C)cc4)c4cc(C6CCCCC6)cc3c42)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 7,22-bis(4-tert-butylphenyl)-4-cyclohexyl-10,10,13,13-tetramethyl-28-oxa-15-thia-1,7,22-triaza-17-boranonacyclo[19.12.2.12,6.123,27.129,33.08,16.09,14.018,34.017,38]octatriaconta-2,4,6(38),8(16),9(14),18(34),19,21(35),23(37),24,26,29,31,33(36)-tetradecaene?

The InChIKey is GFJRPWSOKZWQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H66BN3OS/c1-59(2,3)41-22-26-43(27-23-41)64-45-18-14-20-48(36-45)67-49-21-15-19-46(37-49)65-51-38-47(64)30-31-50(51)63-55-52(65)34-40(39-16-12-11-13-17-39)35-53(55)66(44-28-24-42(25-29-44)60(4,5)6)56-54-57(68-58(56)63)62(9,10)33-32-61(54,7)8/h14-15,18-31,34-39H,11-13,16-17,32-33H2,1-10H3.

What are the key properties of 7,22-bis(4-tert-butylphenyl)-4-cyclohexyl-10,10,13,13-tetramethyl-28-oxa-15-thia-1,7,22-triaza-17-boranonacyclo[19.12.2.12,6.123,27.129,33.08,16.09,14.018,34.017,38]octatriaconta-2,4,6(38),8(16),9(14),18(34),19,21(35),23(37),24,26,29,31,33(36)-tetradecaene?

7,22-bis(4-tert-butylphenyl)-4-cyclohexyl-10,10,13,13-tetramethyl-28-oxa-15-thia-1,7,22-triaza-17-boranonacyclo[19.12.2.12,6.123,27.129,33.08,16.09,14.018,34.017,38]octatriaconta-2,4,6(38),8(16),9(14),18(34),19,21(35),23(37),24,26,29,31,33(36)-tetradecaene has a molecular weight of 912.11 g/mol, XLogP of 16.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7,22-bis(4-tert-butylphenyl)-4-cyclohexyl-10,10,13,13-tetramethyl-28-oxa-15-thia-1,7,22-triaza-17-boranonacyclo[19.12.2.12,6.123,27.129,33.08,16.09,14.018,34.017,38]octatriaconta-2,4,6(38),8(16),9(14),18(34),19,21(35),23(37),24,26,29,31,33(36)-tetradecaene is sourced from PubChem (CID 170666797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).