25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-carbazol-9-yl-18-dibenzofuran-4-yl-4-methyl-4,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene

C73H63BN4O — CID 176626978

About 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-carbazol-9-yl-18-dibenzofuran-4-yl-4-methyl-4,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene

25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-carbazol-9-yl-18-dibenzofuran-4-yl-4-methyl-4,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 176626978) has the molecular formula C73H63BN4O and a molecular weight of 1023.15 g/mol. Its IUPAC name is 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-carbazol-9-yl-18-dibenzofuran-4-yl-4-methyl-4,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-carbazol-9-yl-18-dibenzofuran-4-yl-4-methyl-4,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 176626978
• Molecular Formula: C73H63BN4O
• Molecular Weight: 1023.15 g/mol
• Exact Mass: 1022.51
• IUPAC Name: 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-carbazol-9-yl-18-dibenzofuran-4-yl-4-methyl-4,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene
• SMILES: Cn1c2ccccc2c2c(-n3c4ccccc4c4ccccc43)cc3c(c21)B1c2cc(C(C)(C)C)ccc2N(c2ccc(C(C)(C)C)cc2)c2cc(-c4cccc5c4oc4ccccc45)cc(c21)N3c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C73H63BN4O/c1-71(2,3)45-30-35-48(36-31-45)76-60-39-34-47(73(7,8)9)42-56(60)74-67-62(76)40-44(50-24-19-25-54-53-22-14-18-29-65(53)79-70(50)54)41-63(67)77(49-37-32-46(33-38-49)72(4,5)6)64-43-61(66-55-23-13-15-26-57(55)75(10)69(66)68(64)74)78-58-27-16-11-20-51(58)52-21-12-17-28-59(52)78/h11-43H,1-10H3
• InChIKey: VXULSCCVCABQPA-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 29.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.15
LogP ≤ 5	17.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-carbazol-9-yl-18-dibenzofuran-4-yl-4-methyl-4,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-carbazol-9-yl-18-dibenzofuran-4-yl-4-methyl-4,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene (CID 176626978) is 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-carbazol-9-yl-18-dibenzofuran-4-yl-4-methyl-4,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-carbazol-9-yl-18-dibenzofuran-4-yl-4-methyl-4,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-carbazol-9-yl-18-dibenzofuran-4-yl-4-methyl-4,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene is Cn1c2ccccc2c2c(-n3c4ccccc4c4ccccc43)cc3c(c21)B1c2cc(C(C)(C)C)ccc2N(c2ccc(C(C)(C)C)cc2)c2cc(-c4cccc5c4oc4ccccc45)cc(c21)N3c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-carbazol-9-yl-18-dibenzofuran-4-yl-4-methyl-4,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is VXULSCCVCABQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H63BN4O/c1-71(2,3)45-30-35-48(36-31-45)76-60-39-34-47(73(7,8)9)42-56(60)74-67-62(76)40-44(50-24-19-25-54-53-22-14-18-29-65(53)79-70(50)54)41-63(67)77(49-37-32-46(33-38-49)72(4,5)6)64-43-61(66-55-23-13-15-26-57(55)75(10)69(66)68(64)74)78-58-27-16-11-20-51(58)52-21-12-17-28-59(52)78/h11-43H,1-10H3.

What are the key properties of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-carbazol-9-yl-18-dibenzofuran-4-yl-4-methyl-4,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene?

25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-carbazol-9-yl-18-dibenzofuran-4-yl-4-methyl-4,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 1023.15 g/mol, XLogP of 17.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-carbazol-9-yl-18-dibenzofuran-4-yl-4-methyl-4,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 176626978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).