24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene

C61H57BN2O — CID 174123696

About 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene

24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene (PubChem CID 174123696) has the molecular formula C61H57BN2O and a molecular weight of 844.95 g/mol. Its IUPAC name is 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene
• PubChem CID: 174123696
• Molecular Formula: C61H57BN2O
• Molecular Weight: 844.95 g/mol
• Exact Mass: 844.46
• IUPAC Name: 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene
• SMILES: Cc1ccccc1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(ccc4c1oc1ccccc14)B3N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)ccc1-2
• InChI: InChI=1S/C61H57BN2O/c1-38-18-14-15-21-45(38)40-34-50-46-30-26-43(61(8,9)10)37-53(46)64(44-28-24-41(25-29-44)59(2,3)4)62-51-32-31-48-47-22-16-17-23-55(47)65-58(48)57(51)63(54(35-40)56(50)62)52-33-27-42(60(5,6)7)36-49(52)39-19-12-11-13-20-39/h11-37H,1-10H3
• InChIKey: OBDPVBTUDOXFHI-UHFFFAOYSA-N
• XLogP: 15.83
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.95
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene?

The IUPAC name of 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene (CID 174123696) is 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene.

What is the SMILES notation for 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene?

The canonical SMILES for 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene is Cc1ccccc1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(ccc4c1oc1ccccc14)B3N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)ccc1-2.

What is the InChIKey of 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene?

The InChIKey is OBDPVBTUDOXFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57BN2O/c1-38-18-14-15-21-45(38)40-34-50-46-30-26-43(61(8,9)10)37-53(46)64(44-28-24-41(25-29-44)59(2,3)4)62-51-32-31-48-47-22-16-17-23-55(47)65-58(48)57(51)63(54(35-40)56(50)62)52-33-27-42(60(5,6)7)36-49(52)39-19-12-11-13-20-39/h11-37H,1-10H3.

What are the key properties of 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene?

24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene has a molecular weight of 844.95 g/mol, XLogP of 15.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene is sourced from PubChem (CID 174123696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).