25-tert-butyl-21-(4-tert-butylphenyl)-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-15-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,7'-benzo[c]fluorene]

C77H60BN5 — CID 176862545

About 25-tert-butyl-21-(4-tert-butylphenyl)-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-15-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,7'-benzo[c]fluorene]

25-tert-butyl-21-(4-tert-butylphenyl)-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-15-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,7'-benzo[c]fluorene] (PubChem CID 176862545) has the molecular formula C77H60BN5 and a molecular weight of 1066.17 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-tert-butylphenyl)-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-15-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,7'-benzo[c]fluorene].

Molecular Properties

• Compound Name: 25-tert-butyl-21-(4-tert-butylphenyl)-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-15-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,7'-benzo[c]fluorene]
• PubChem CID: 176862545
• Molecular Formula: C77H60BN5
• Molecular Weight: 1066.17 g/mol
• Exact Mass: 1065.49
• IUPAC Name: 25-tert-butyl-21-(4-tert-butylphenyl)-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-15-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,7'-benzo[c]fluorene]
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)-c1ccccc1C41c2ccccc2-c2c1cc(-c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1ccccc21
• InChI: InChI=1S/C77H60BN5/c1-47-41-68-71-69(42-47)83(52-27-15-10-16-28-52)67-46-62-58(45-65(67)78(71)64-43-51(76(5,6)7)37-40-66(64)82(68)53-38-35-50(36-39-53)75(2,3)4)55-30-19-21-33-60(55)77(62)61-34-22-20-32-57(61)70-56-31-18-17-29-54(56)59(44-63(70)77)74-80-72(48-23-11-8-12-24-48)79-73(81-74)49-25-13-9-14-26-49/h8-46H,1-7H3
• InChIKey: BDICELKYMYFCRE-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.17
LogP ≤ 5	17.36
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-21-(4-tert-butylphenyl)-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-15-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,7'-benzo[c]fluorene]?

The IUPAC name of 25-tert-butyl-21-(4-tert-butylphenyl)-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-15-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,7'-benzo[c]fluorene] (CID 176862545) is 25-tert-butyl-21-(4-tert-butylphenyl)-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-15-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,7'-benzo[c]fluorene].

What is the SMILES notation for 25-tert-butyl-21-(4-tert-butylphenyl)-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-15-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,7'-benzo[c]fluorene]?

The canonical SMILES for 25-tert-butyl-21-(4-tert-butylphenyl)-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-15-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,7'-benzo[c]fluorene] is Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)-c1ccccc1C41c2ccccc2-c2c1cc(-c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1ccccc21.

What is the InChIKey of 25-tert-butyl-21-(4-tert-butylphenyl)-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-15-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,7'-benzo[c]fluorene]?

The InChIKey is BDICELKYMYFCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H60BN5/c1-47-41-68-71-69(42-47)83(52-27-15-10-16-28-52)67-46-62-58(45-65(67)78(71)64-43-51(76(5,6)7)37-40-66(64)82(68)53-38-35-50(36-39-53)75(2,3)4)55-30-19-21-33-60(55)77(62)61-34-22-20-32-57(61)70-56-31-18-17-29-54(56)59(44-63(70)77)74-80-72(48-23-11-8-12-24-48)79-73(81-74)49-25-13-9-14-26-49/h8-46H,1-7H3.

What are the key properties of 25-tert-butyl-21-(4-tert-butylphenyl)-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-15-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,7'-benzo[c]fluorene]?

25-tert-butyl-21-(4-tert-butylphenyl)-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-15-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,7'-benzo[c]fluorene] has a molecular weight of 1066.17 g/mol, XLogP of 17.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-(4-tert-butylphenyl)-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-15-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,7'-benzo[c]fluorene] is sourced from PubChem (CID 176862545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).