24-(2,7-ditert-butylcarbazol-9-yl)-17-[2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-21-phenyl-11-[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene

C80H64BN3 — CID 155618081

About 24-(2,7-ditert-butylcarbazol-9-yl)-17-[2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-21-phenyl-11-[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene

24-(2,7-ditert-butylcarbazol-9-yl)-17-[2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-21-phenyl-11-[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene (PubChem CID 155618081) has the molecular formula C80H64BN3 and a molecular weight of 1078.22 g/mol. Its IUPAC name is 24-(2,7-ditert-butylcarbazol-9-yl)-17-[2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-21-phenyl-11-[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 24-(2,7-ditert-butylcarbazol-9-yl)-17-[2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-21-phenyl-11-[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 155618081
• Molecular Formula: C80H64BN3
• Molecular Weight: 1078.22 g/mol
• Exact Mass: 1077.52
• IUPAC Name: 24-(2,7-ditert-butylcarbazol-9-yl)-17-[2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-21-phenyl-11-[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene
• SMILES: C=C/C=C(\C=C)c1ccccc1-c1ccc2c(c1)B1c3c(cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)cc3-n3c4ccccc4c4cc(-c5ccccc5-c5ccc(-c6ccccc6)cc5)cc1c43)N2c1ccccc1
• InChI: InChI=1S/C80H64BN3/c1-9-23-51(10-2)61-28-17-19-30-63(61)55-38-43-72-69(45-55)81-70-46-56(64-31-20-18-29-62(64)54-36-34-53(35-37-54)52-24-13-11-14-25-52)44-68-65-32-21-22-33-71(65)84(78(68)70)76-50-60(49-75(77(76)81)82(72)59-26-15-12-16-27-59)83-73-47-57(79(3,4)5)39-41-66(73)67-42-40-58(48-74(67)83)80(6,7)8/h9-50H,1-2H2,3-8H3/b51-23+
• InChIKey: CIEHCFPSLGNOJR-MWBDXEHBSA-N
• XLogP: 19.51
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.22
LogP ≤ 5	19.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-(2,7-ditert-butylcarbazol-9-yl)-17-[2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-21-phenyl-11-[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 24-(2,7-ditert-butylcarbazol-9-yl)-17-[2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-21-phenyl-11-[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene (CID 155618081) is 24-(2,7-ditert-butylcarbazol-9-yl)-17-[2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-21-phenyl-11-[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 24-(2,7-ditert-butylcarbazol-9-yl)-17-[2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-21-phenyl-11-[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 24-(2,7-ditert-butylcarbazol-9-yl)-17-[2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-21-phenyl-11-[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene is C=C/C=C(\C=C)c1ccccc1-c1ccc2c(c1)B1c3c(cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)cc3-n3c4ccccc4c4cc(-c5ccccc5-c5ccc(-c6ccccc6)cc5)cc1c43)N2c1ccccc1.

What is the InChIKey of 24-(2,7-ditert-butylcarbazol-9-yl)-17-[2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-21-phenyl-11-[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is CIEHCFPSLGNOJR-MWBDXEHBSA-N. The full InChI is InChI=1S/C80H64BN3/c1-9-23-51(10-2)61-28-17-19-30-63(61)55-38-43-72-69(45-55)81-70-46-56(64-31-20-18-29-62(64)54-36-34-53(35-37-54)52-24-13-11-14-25-52)44-68-65-32-21-22-33-71(65)84(78(68)70)76-50-60(49-75(77(76)81)82(72)59-26-15-12-16-27-59)83-73-47-57(79(3,4)5)39-41-66(73)67-42-40-58(48-74(67)83)80(6,7)8/h9-50H,1-2H2,3-8H3/b51-23+.

What are the key properties of 24-(2,7-ditert-butylcarbazol-9-yl)-17-[2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-21-phenyl-11-[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene?

24-(2,7-ditert-butylcarbazol-9-yl)-17-[2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-21-phenyl-11-[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 1078.22 g/mol, XLogP of 19.51, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(2,7-ditert-butylcarbazol-9-yl)-17-[2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-21-phenyl-11-[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 155618081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).