5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-24-(4-methylphenyl)-37-(4-phenylphenyl)-24-aza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene

C68H72BN — CID 174113636

About 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-24-(4-methylphenyl)-37-(4-phenylphenyl)-24-aza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene

5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-24-(4-methylphenyl)-37-(4-phenylphenyl)-24-aza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene (PubChem CID 174113636) has the molecular formula C68H72BN and a molecular weight of 914.14 g/mol. Its IUPAC name is 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-24-(4-methylphenyl)-37-(4-phenylphenyl)-24-aza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene.

Molecular Properties

• Compound Name: 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-24-(4-methylphenyl)-37-(4-phenylphenyl)-24-aza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene
• PubChem CID: 174113636
• Molecular Formula: C68H72BN
• Molecular Weight: 914.14 g/mol
• Exact Mass: 913.58
• IUPAC Name: 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-24-(4-methylphenyl)-37-(4-phenylphenyl)-24-aza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene
• SMILES: Cc1ccc(N2B3c4cc5c(cc4C4c6cc7c(cc6-c6c(-c8ccc(-c9ccccc9)cc8)cc(c3c64)-c3cc4c(cc32)C(C)(C)CCC4(C)C)C(C)(C)CCC7(C)C)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C68H72BN/c1-40-19-25-44(26-20-40)70-58-39-56-51(63(2,3)30-32-68(56,12)13)34-46(58)49-33-45(43-23-21-42(22-24-43)41-17-15-14-16-18-41)59-47-35-52-53(65(6,7)28-27-64(52,4)5)36-48(47)60-50-37-54-55(67(10,11)31-29-66(54,8)9)38-57(50)69(70)62(49)61(59)60/h14-26,33-39,60H,27-32H2,1-13H3
• InChIKey: YWPJCXMWQZNNFH-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.14
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-24-(4-methylphenyl)-37-(4-phenylphenyl)-24-aza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene?

The IUPAC name of 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-24-(4-methylphenyl)-37-(4-phenylphenyl)-24-aza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene (CID 174113636) is 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-24-(4-methylphenyl)-37-(4-phenylphenyl)-24-aza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene.

What is the SMILES notation for 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-24-(4-methylphenyl)-37-(4-phenylphenyl)-24-aza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene?

The canonical SMILES for 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-24-(4-methylphenyl)-37-(4-phenylphenyl)-24-aza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene is Cc1ccc(N2B3c4cc5c(cc4C4c6cc7c(cc6-c6c(-c8ccc(-c9ccccc9)cc8)cc(c3c64)-c3cc4c(cc32)C(C)(C)CCC4(C)C)C(C)(C)CCC7(C)C)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-24-(4-methylphenyl)-37-(4-phenylphenyl)-24-aza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene?

The InChIKey is YWPJCXMWQZNNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H72BN/c1-40-19-25-44(26-20-40)70-58-39-56-51(63(2,3)30-32-68(56,12)13)34-46(58)49-33-45(43-23-21-42(22-24-43)41-17-15-14-16-18-41)59-47-35-52-53(65(6,7)28-27-64(52,4)5)36-48(47)60-50-37-54-55(67(10,11)31-29-66(54,8)9)38-57(50)69(70)62(49)61(59)60/h14-26,33-39,60H,27-32H2,1-13H3.

What are the key properties of 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-24-(4-methylphenyl)-37-(4-phenylphenyl)-24-aza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene?

5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-24-(4-methylphenyl)-37-(4-phenylphenyl)-24-aza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene has a molecular weight of 914.14 g/mol, XLogP of 16.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-24-(4-methylphenyl)-37-(4-phenylphenyl)-24-aza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene is sourced from PubChem (CID 174113636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).