18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[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(28),17,19,22(27),23,25-dodecaene]

C97H60B2Cl2N4 — CID 165164497

About 18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[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(28),17,19,22(27),23,25-dodecaene]

18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[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(28),17,19,22(27),23,25-dodecaene] (PubChem CID 165164497) has the molecular formula C97H60B2Cl2N4 and a molecular weight of 1374.10 g/mol. Its IUPAC name is 18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[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(28),17,19,22(27),23,25-dodecaene].

Molecular Properties

• Compound Name: 18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[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(28),17,19,22(27),23,25-dodecaene]
• PubChem CID: 165164497
• Molecular Formula: C97H60B2Cl2N4
• Molecular Weight: 1374.10 g/mol
• Exact Mass: 1372.44
• IUPAC Name: 18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[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(28),17,19,22(27),23,25-dodecaene]
• SMILES: Clc1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1ccc(-c4ccccc4)cc1B3c1cc3c(cc1N2c1ccccc1)C1(c2ccccc2-3)c2ccccc2-c2cc3c(cc21)N(c1ccccc1)c1cc(Cl)cc2c1B3c1cc(-c3ccccc3)ccc1N2c1ccccc1-c1ccccc1
• InChI: InChI=1S/C97H60B2Cl2N4/c100-67-53-91-95-93(55-67)104(85-45-25-21-39-71(85)63-31-11-3-12-32-63)87-49-47-65(61-27-7-1-8-28-61)51-81(87)98(95)83-57-75-73-41-19-23-43-77(73)97(79(75)59-89(83)102(91)69-35-15-5-16-36-69)78-44-24-20-42-74(78)76-58-84-90(60-80(76)97)103(70-37-17-6-18-38-70)92-54-68(101)56-94-96(92)99(84)82-52-66(62-29-9-2-10-30-62)48-50-88(82)105(94)86-46-26-22-40-72(86)64-33-13-4-14-34-64/h1-60H
• InChIKey: DHNVCOSCNHPBQB-UHFFFAOYSA-N
• XLogP: 22.17
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1374.10
LogP ≤ 5	22.17
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 18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[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(28),17,19,22(27),23,25-dodecaene]?

The IUPAC name of 18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[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(28),17,19,22(27),23,25-dodecaene] (CID 165164497) is 18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[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(28),17,19,22(27),23,25-dodecaene].

What is the SMILES notation for 18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[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(28),17,19,22(27),23,25-dodecaene]?

The canonical SMILES for 18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[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(28),17,19,22(27),23,25-dodecaene] is Clc1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1ccc(-c4ccccc4)cc1B3c1cc3c(cc1N2c1ccccc1)C1(c2ccccc2-3)c2ccccc2-c2cc3c(cc21)N(c1ccccc1)c1cc(Cl)cc2c1B3c1cc(-c3ccccc3)ccc1N2c1ccccc1-c1ccccc1.

What is the InChIKey of 18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[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(28),17,19,22(27),23,25-dodecaene]?

The InChIKey is DHNVCOSCNHPBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H60B2Cl2N4/c100-67-53-91-95-93(55-67)104(85-45-25-21-39-71(85)63-31-11-3-12-32-63)87-49-47-65(61-27-7-1-8-28-61)51-81(87)98(95)83-57-75-73-41-19-23-43-77(73)97(79(75)59-89(83)102(91)69-35-15-5-16-36-69)78-44-24-20-42-74(78)76-58-84-90(60-80(76)97)103(70-37-17-6-18-38-70)92-54-68(101)56-94-96(92)99(84)82-52-66(62-29-9-2-10-30-62)48-50-88(82)105(94)86-46-26-22-40-72(86)64-33-13-4-14-34-64/h1-60H.

What are the key properties of 18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[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(28),17,19,22(27),23,25-dodecaene]?

18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[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(28),17,19,22(27),23,25-dodecaene] has a molecular weight of 1374.10 g/mol, XLogP of 22.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[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(28),17,19,22(27),23,25-dodecaene] is sourced from PubChem (CID 165164497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).