25-tert-butyl-15-(4-butylphenyl)-18-carbazol-9-yl-21-(4-hexan-3-ylphenyl)-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene

C62H58BN3O — CID 163644972

About 25-tert-butyl-15-(4-butylphenyl)-18-carbazol-9-yl-21-(4-hexan-3-ylphenyl)-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene

25-tert-butyl-15-(4-butylphenyl)-18-carbazol-9-yl-21-(4-hexan-3-ylphenyl)-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 163644972) has the molecular formula C62H58BN3O and a molecular weight of 871.98 g/mol. Its IUPAC name is 25-tert-butyl-15-(4-butylphenyl)-18-carbazol-9-yl-21-(4-hexan-3-ylphenyl)-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-15-(4-butylphenyl)-18-carbazol-9-yl-21-(4-hexan-3-ylphenyl)-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 163644972
• Molecular Formula: C62H58BN3O
• Molecular Weight: 871.98 g/mol
• Exact Mass: 871.47
• IUPAC Name: 25-tert-butyl-15-(4-butylphenyl)-18-carbazol-9-yl-21-(4-hexan-3-ylphenyl)-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
• SMILES: CCCCc1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(CC)CCC)cc3)c3ccc4oc5ccccc5c4c32)cc1
• InChI: InChI=1S/C62H58BN3O/c1-7-10-18-40-25-30-45(31-26-40)66-56-39-46(65-52-22-14-11-19-47(52)48-20-12-15-23-53(48)65)38-55-60(56)63(50-34-36-58-59(61(50)66)49-21-13-16-24-57(49)67-58)51-37-43(62(4,5)6)29-35-54(51)64(55)44-32-27-42(28-33-44)41(9-3)17-8-2/h11-16,19-39,41H,7-10,17-18H2,1-6H3
• InChIKey: IHLWPUFCRGBPJO-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.98
LogP ≤ 5	15.70
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-butylphenyl)-18-carbazol-9-yl-21-(4-hexan-3-ylphenyl)-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 25-tert-butyl-15-(4-butylphenyl)-18-carbazol-9-yl-21-(4-hexan-3-ylphenyl)-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene (CID 163644972) is 25-tert-butyl-15-(4-butylphenyl)-18-carbazol-9-yl-21-(4-hexan-3-ylphenyl)-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 25-tert-butyl-15-(4-butylphenyl)-18-carbazol-9-yl-21-(4-hexan-3-ylphenyl)-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 25-tert-butyl-15-(4-butylphenyl)-18-carbazol-9-yl-21-(4-hexan-3-ylphenyl)-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene is CCCCc1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(CC)CCC)cc3)c3ccc4oc5ccccc5c4c32)cc1.

What is the InChIKey of 25-tert-butyl-15-(4-butylphenyl)-18-carbazol-9-yl-21-(4-hexan-3-ylphenyl)-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is IHLWPUFCRGBPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H58BN3O/c1-7-10-18-40-25-30-45(31-26-40)66-56-39-46(65-52-22-14-11-19-47(52)48-20-12-15-23-53(48)65)38-55-60(56)63(50-34-36-58-59(61(50)66)49-21-13-16-24-57(49)67-58)51-37-43(62(4,5)6)29-35-54(51)64(55)44-32-27-42(28-33-44)41(9-3)17-8-2/h11-16,19-39,41H,7-10,17-18H2,1-6H3.

What are the key properties of 25-tert-butyl-15-(4-butylphenyl)-18-carbazol-9-yl-21-(4-hexan-3-ylphenyl)-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

25-tert-butyl-15-(4-butylphenyl)-18-carbazol-9-yl-21-(4-hexan-3-ylphenyl)-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 871.98 g/mol, XLogP of 15.70, 10 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-butylphenyl)-18-carbazol-9-yl-21-(4-hexan-3-ylphenyl)-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 163644972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).