23-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-26-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),27,29(34),35-pentadecaene

C63H63BN2OS — CID 174129764

About 23-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-26-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),27,29(34),35-pentadecaene

23-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-26-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),27,29(34),35-pentadecaene (PubChem CID 174129764) has the molecular formula C63H63BN2OS and a molecular weight of 907.09 g/mol. Its IUPAC name is 23-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-26-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),27,29(34),35-pentadecaene.

Molecular Properties

• Compound Name: 23-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-26-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),27,29(34),35-pentadecaene
• PubChem CID: 174129764
• Molecular Formula: C63H63BN2OS
• Molecular Weight: 907.09 g/mol
• Exact Mass: 906.48
• IUPAC Name: 23-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-26-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),27,29(34),35-pentadecaene
• SMILES: Cc1cc2c(cc1N1c3c(sc4cc5c(cc34)C(C)(C)CCC5(C)C)B3c4c(cc5c(oc6ccccc65)c41)-c1ccc4ccccc4c1N3c1ccc(C(C)(C)C)cc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C63H63BN2OS/c1-36-31-46-48(62(9,10)29-27-60(46,5)6)34-50(36)65-55-45-33-47-49(63(11,12)30-28-61(47,7)8)35-52(45)68-58(55)64-53-43(32-44-41-19-15-16-20-51(41)67-57(44)56(53)65)42-26-21-37-17-13-14-18-40(37)54(42)66(64)39-24-22-38(23-25-39)59(2,3)4/h13-26,31-35H,27-30H2,1-12H3
• InChIKey: HJCGGFYJPBRASF-UHFFFAOYSA-N
• XLogP: 16.97
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.09
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-26-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),27,29(34),35-pentadecaene?

The IUPAC name of 23-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-26-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),27,29(34),35-pentadecaene (CID 174129764) is 23-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-26-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),27,29(34),35-pentadecaene.

What is the SMILES notation for 23-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-26-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),27,29(34),35-pentadecaene?

The canonical SMILES for 23-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-26-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),27,29(34),35-pentadecaene is Cc1cc2c(cc1N1c3c(sc4cc5c(cc34)C(C)(C)CCC5(C)C)B3c4c(cc5c(oc6ccccc65)c41)-c1ccc4ccccc4c1N3c1ccc(C(C)(C)C)cc1)C(C)(C)CCC2(C)C.

What is the InChIKey of 23-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-26-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),27,29(34),35-pentadecaene?

The InChIKey is HJCGGFYJPBRASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H63BN2OS/c1-36-31-46-48(62(9,10)29-27-60(46,5)6)34-50(36)65-55-45-33-47-49(63(11,12)30-28-61(47,7)8)35-52(45)68-58(55)64-53-43(32-44-41-19-15-16-20-51(41)67-57(44)56(53)65)42-26-21-37-17-13-14-18-40(37)54(42)66(64)39-24-22-38(23-25-39)59(2,3)4/h13-26,31-35H,27-30H2,1-12H3.

What are the key properties of 23-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-26-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),27,29(34),35-pentadecaene?

23-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-26-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),27,29(34),35-pentadecaene has a molecular weight of 907.09 g/mol, XLogP of 16.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-26-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),27,29(34),35-pentadecaene is sourced from PubChem (CID 174129764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).