27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene

C62H59BN2 — CID 174123748

About 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene

27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene (PubChem CID 174123748) has the molecular formula C62H59BN2 and a molecular weight of 842.98 g/mol. Its IUPAC name is 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene.

Molecular Properties

• Compound Name: 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene
• PubChem CID: 174123748
• Molecular Formula: C62H59BN2
• Molecular Weight: 842.98 g/mol
• Exact Mass: 842.48
• IUPAC Name: 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene
• SMILES: Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc5c(cc2B4N(c2ccc(C(C)(C)C)cc2)c2ccccc2-3)-c2ccccc2C5(C)C)c(C)c1
• InChI: InChI=1S/C62H59BN2/c1-38-31-39(2)58(40(3)32-38)42-33-50-47-22-16-18-24-55(47)65(45-28-25-43(26-29-45)60(4,5)6)63-53-36-49-46-21-15-17-23-51(46)62(10,11)52(49)37-56(53)64(57(34-42)59(50)63)54-30-27-44(61(7,8)9)35-48(54)41-19-13-12-14-20-41/h12-37H,1-11H3
• InChIKey: INHHNTLACOQKKN-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.98
LogP ≤ 5	15.55
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-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene?

The IUPAC name of 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene (CID 174123748) is 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene.

What is the SMILES notation for 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene?

The canonical SMILES for 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene is Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc5c(cc2B4N(c2ccc(C(C)(C)C)cc2)c2ccccc2-3)-c2ccccc2C5(C)C)c(C)c1.

What is the InChIKey of 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene?

The InChIKey is INHHNTLACOQKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H59BN2/c1-38-31-39(2)58(40(3)32-38)42-33-50-47-22-16-18-24-55(47)65(45-28-25-43(26-29-45)60(4,5)6)63-53-36-49-46-21-15-17-23-51(46)62(10,11)52(49)37-56(53)64(57(34-42)59(50)63)54-30-27-44(61(7,8)9)35-48(54)41-19-13-12-14-20-41/h12-37H,1-11H3.

What are the key properties of 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene?

27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene has a molecular weight of 842.98 g/mol, XLogP of 15.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene is sourced from PubChem (CID 174123748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).