25-tert-butyl-15-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-10-methyl-21-oxa-10,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene

C59H60BN3O — CID 176626648

About 25-tert-butyl-15-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-10-methyl-21-oxa-10,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene

25-tert-butyl-15-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-10-methyl-21-oxa-10,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene (PubChem CID 176626648) has the molecular formula C59H60BN3O and a molecular weight of 837.96 g/mol. Its IUPAC name is 25-tert-butyl-15-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-10-methyl-21-oxa-10,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-15-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-10-methyl-21-oxa-10,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene
• PubChem CID: 176626648
• Molecular Formula: C59H60BN3O
• Molecular Weight: 837.96 g/mol
• Exact Mass: 837.48
• IUPAC Name: 25-tert-butyl-15-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-10-methyl-21-oxa-10,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene
• SMILES: Cn1c2ccccc2c2c3c(cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c21)N(c1ccc(C(C)(C)C)cc1)c1cccc2c1B3c1cc(C(C)(C)C)ccc1O2
• InChI: InChI=1S/C59H60BN3O/c1-56(2,3)35-21-26-39(27-22-35)62-47-19-16-20-51-53(47)60(43-33-38(59(10,11)12)25-30-50(43)64-51)54-48(62)34-49(55-52(54)40-17-14-15-18-44(40)61(55)13)63-45-28-23-36(57(4,5)6)31-41(45)42-32-37(58(7,8)9)24-29-46(42)63/h14-34H,1-13H3
• InChIKey: UTNROISMFORPQI-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 22.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.96
LogP ≤ 5	14.02
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 25-tert-butyl-15-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-10-methyl-21-oxa-10,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene?

The IUPAC name of 25-tert-butyl-15-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-10-methyl-21-oxa-10,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene (CID 176626648) is 25-tert-butyl-15-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-10-methyl-21-oxa-10,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene.

What is the SMILES notation for 25-tert-butyl-15-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-10-methyl-21-oxa-10,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene?

The canonical SMILES for 25-tert-butyl-15-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-10-methyl-21-oxa-10,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene is Cn1c2ccccc2c2c3c(cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c21)N(c1ccc(C(C)(C)C)cc1)c1cccc2c1B3c1cc(C(C)(C)C)ccc1O2.

What is the InChIKey of 25-tert-butyl-15-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-10-methyl-21-oxa-10,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene?

The InChIKey is UTNROISMFORPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H60BN3O/c1-56(2,3)35-21-26-39(27-22-35)62-47-19-16-20-51-53(47)60(43-33-38(59(10,11)12)25-30-50(43)64-51)54-48(62)34-49(55-52(54)40-17-14-15-18-44(40)61(55)13)63-45-28-23-36(57(4,5)6)31-41(45)42-32-37(58(7,8)9)24-29-46(42)63/h14-34H,1-13H3.

What are the key properties of 25-tert-butyl-15-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-10-methyl-21-oxa-10,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene?

25-tert-butyl-15-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-10-methyl-21-oxa-10,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene has a molecular weight of 837.96 g/mol, XLogP of 14.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-15-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-10-methyl-21-oxa-10,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 176626648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).