27,32-bis(1-adamantyl)-10,10-dimethyl-23-(4-phenylphenyl)-23,36-diaza-24-boradecacyclo[22.12.1.125,29.03,11.04,9.012,37.013,22.014,19.030,35.036,38]octatriaconta-1(37),2,4,6,8,11,13(22),14,16,18,20,25,27,29(38),30(35),31,33-heptadecaene

C69H61BN2 — CID 174131192

About 27,32-bis(1-adamantyl)-10,10-dimethyl-23-(4-phenylphenyl)-23,36-diaza-24-boradecacyclo[22.12.1.125,29.03,11.04,9.012,37.013,22.014,19.030,35.036,38]octatriaconta-1(37),2,4,6,8,11,13(22),14,16,18,20,25,27,29(38),30(35),31,33-heptadecaene

27,32-bis(1-adamantyl)-10,10-dimethyl-23-(4-phenylphenyl)-23,36-diaza-24-boradecacyclo[22.12.1.125,29.03,11.04,9.012,37.013,22.014,19.030,35.036,38]octatriaconta-1(37),2,4,6,8,11,13(22),14,16,18,20,25,27,29(38),30(35),31,33-heptadecaene (PubChem CID 174131192) has the molecular formula C69H61BN2 and a molecular weight of 929.07 g/mol. Its IUPAC name is 27,32-bis(1-adamantyl)-10,10-dimethyl-23-(4-phenylphenyl)-23,36-diaza-24-boradecacyclo[22.12.1.125,29.03,11.04,9.012,37.013,22.014,19.030,35.036,38]octatriaconta-1(37),2,4,6,8,11,13(22),14,16,18,20,25,27,29(38),30(35),31,33-heptadecaene.

Molecular Properties

• Compound Name: 27,32-bis(1-adamantyl)-10,10-dimethyl-23-(4-phenylphenyl)-23,36-diaza-24-boradecacyclo[22.12.1.125,29.03,11.04,9.012,37.013,22.014,19.030,35.036,38]octatriaconta-1(37),2,4,6,8,11,13(22),14,16,18,20,25,27,29(38),30(35),31,33-heptadecaene
• PubChem CID: 174131192
• Molecular Formula: C69H61BN2
• Molecular Weight: 929.07 g/mol
• Exact Mass: 928.49
• IUPAC Name: 27,32-bis(1-adamantyl)-10,10-dimethyl-23-(4-phenylphenyl)-23,36-diaza-24-boradecacyclo[22.12.1.125,29.03,11.04,9.012,37.013,22.014,19.030,35.036,38]octatriaconta-1(37),2,4,6,8,11,13(22),14,16,18,20,25,27,29(38),30(35),31,33-heptadecaene
• SMILES: CC1(C)c2ccccc2-c2cc3c4c(c21)-c1c(ccc2ccccc12)N(c1ccc(-c2ccccc2)cc1)B4c1cc(C24CC5CC(CC(C5)C2)C4)cc2c4cc(C56CC7CC(CC(C7)C5)C6)ccc4n-3c12
• InChI: InChI=1S/C69H61BN2/c1-67(2)57-15-9-8-14-53(57)55-33-61-65-63(64(55)67)62-52-13-7-6-12-48(52)18-22-60(62)72(51-20-16-47(17-21-51)46-10-4-3-5-11-46)70(65)58-32-50(69-37-43-27-44(38-69)29-45(28-43)39-69)31-56-54-30-49(19-23-59(54)71(61)66(56)58)68-34-40-24-41(35-68)26-42(25-40)36-68/h3-23,30-33,40-45H,24-29,34-39H2,1-2H3
• InChIKey: BCZYVIWQDFLDLN-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.07
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27,32-bis(1-adamantyl)-10,10-dimethyl-23-(4-phenylphenyl)-23,36-diaza-24-boradecacyclo[22.12.1.125,29.03,11.04,9.012,37.013,22.014,19.030,35.036,38]octatriaconta-1(37),2,4,6,8,11,13(22),14,16,18,20,25,27,29(38),30(35),31,33-heptadecaene?

The IUPAC name of 27,32-bis(1-adamantyl)-10,10-dimethyl-23-(4-phenylphenyl)-23,36-diaza-24-boradecacyclo[22.12.1.125,29.03,11.04,9.012,37.013,22.014,19.030,35.036,38]octatriaconta-1(37),2,4,6,8,11,13(22),14,16,18,20,25,27,29(38),30(35),31,33-heptadecaene (CID 174131192) is 27,32-bis(1-adamantyl)-10,10-dimethyl-23-(4-phenylphenyl)-23,36-diaza-24-boradecacyclo[22.12.1.125,29.03,11.04,9.012,37.013,22.014,19.030,35.036,38]octatriaconta-1(37),2,4,6,8,11,13(22),14,16,18,20,25,27,29(38),30(35),31,33-heptadecaene.

What is the SMILES notation for 27,32-bis(1-adamantyl)-10,10-dimethyl-23-(4-phenylphenyl)-23,36-diaza-24-boradecacyclo[22.12.1.125,29.03,11.04,9.012,37.013,22.014,19.030,35.036,38]octatriaconta-1(37),2,4,6,8,11,13(22),14,16,18,20,25,27,29(38),30(35),31,33-heptadecaene?

The canonical SMILES for 27,32-bis(1-adamantyl)-10,10-dimethyl-23-(4-phenylphenyl)-23,36-diaza-24-boradecacyclo[22.12.1.125,29.03,11.04,9.012,37.013,22.014,19.030,35.036,38]octatriaconta-1(37),2,4,6,8,11,13(22),14,16,18,20,25,27,29(38),30(35),31,33-heptadecaene is CC1(C)c2ccccc2-c2cc3c4c(c21)-c1c(ccc2ccccc12)N(c1ccc(-c2ccccc2)cc1)B4c1cc(C24CC5CC(CC(C5)C2)C4)cc2c4cc(C56CC7CC(CC(C7)C5)C6)ccc4n-3c12.

What is the InChIKey of 27,32-bis(1-adamantyl)-10,10-dimethyl-23-(4-phenylphenyl)-23,36-diaza-24-boradecacyclo[22.12.1.125,29.03,11.04,9.012,37.013,22.014,19.030,35.036,38]octatriaconta-1(37),2,4,6,8,11,13(22),14,16,18,20,25,27,29(38),30(35),31,33-heptadecaene?

The InChIKey is BCZYVIWQDFLDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H61BN2/c1-67(2)57-15-9-8-14-53(57)55-33-61-65-63(64(55)67)62-52-13-7-6-12-48(52)18-22-60(62)72(51-20-16-47(17-21-51)46-10-4-3-5-11-46)70(65)58-32-50(69-37-43-27-44(38-69)29-45(28-43)39-69)31-56-54-30-49(19-23-59(54)71(61)66(56)58)68-34-40-24-41(35-68)26-42(25-40)36-68/h3-23,30-33,40-45H,24-29,34-39H2,1-2H3.

What are the key properties of 27,32-bis(1-adamantyl)-10,10-dimethyl-23-(4-phenylphenyl)-23,36-diaza-24-boradecacyclo[22.12.1.125,29.03,11.04,9.012,37.013,22.014,19.030,35.036,38]octatriaconta-1(37),2,4,6,8,11,13(22),14,16,18,20,25,27,29(38),30(35),31,33-heptadecaene?

27,32-bis(1-adamantyl)-10,10-dimethyl-23-(4-phenylphenyl)-23,36-diaza-24-boradecacyclo[22.12.1.125,29.03,11.04,9.012,37.013,22.014,19.030,35.036,38]octatriaconta-1(37),2,4,6,8,11,13(22),14,16,18,20,25,27,29(38),30(35),31,33-heptadecaene has a molecular weight of 929.07 g/mol, XLogP of 16.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 27,32-bis(1-adamantyl)-10,10-dimethyl-23-(4-phenylphenyl)-23,36-diaza-24-boradecacyclo[22.12.1.125,29.03,11.04,9.012,37.013,22.014,19.030,35.036,38]octatriaconta-1(37),2,4,6,8,11,13(22),14,16,18,20,25,27,29(38),30(35),31,33-heptadecaene is sourced from PubChem (CID 174131192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).