13-(4-tert-butyl-2-phenylphenyl)spiro[9,15-dioxa-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.03,8.012,37.014,22.016,21.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(22),16,18,20,25,27,29,32,34,36(38)-hexadecaene-31,9'-fluorene]

C61H41BN2O2 — CID 174130560

About 13-(4-tert-butyl-2-phenylphenyl)spiro[9,15-dioxa-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.03,8.012,37.014,22.016,21.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(22),16,18,20,25,27,29,32,34,36(38)-hexadecaene-31,9'-fluorene]

13-(4-tert-butyl-2-phenylphenyl)spiro[9,15-dioxa-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.03,8.012,37.014,22.016,21.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(22),16,18,20,25,27,29,32,34,36(38)-hexadecaene-31,9'-fluorene] (PubChem CID 174130560) has the molecular formula C61H41BN2O2 and a molecular weight of 844.82 g/mol. Its IUPAC name is 13-(4-tert-butyl-2-phenylphenyl)spiro[9,15-dioxa-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.03,8.012,37.014,22.016,21.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(22),16,18,20,25,27,29,32,34,36(38)-hexadecaene-31,9'-fluorene].

Molecular Properties

• Compound Name: 13-(4-tert-butyl-2-phenylphenyl)spiro[9,15-dioxa-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.03,8.012,37.014,22.016,21.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(22),16,18,20,25,27,29,32,34,36(38)-hexadecaene-31,9'-fluorene]
• PubChem CID: 174130560
• Molecular Formula: C61H41BN2O2
• Molecular Weight: 844.82 g/mol
• Exact Mass: 844.33
• IUPAC Name: 13-(4-tert-butyl-2-phenylphenyl)spiro[9,15-dioxa-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.03,8.012,37.014,22.016,21.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(22),16,18,20,25,27,29,32,34,36(38)-hexadecaene-31,9'-fluorene]
• SMILES: CC(C)(C)c1ccc(N2c3cc4oc5ccccc5c4c4c3B(c3c2oc2ccccc32)N2c3ccccc3C3(c5ccccc5-c5ccccc53)c3cccc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C61H41BN2O2/c1-60(2,3)37-32-33-48(43(34-37)36-18-5-4-6-19-36)63-50-35-53-54(40-22-9-15-30-51(40)65-53)55-42-24-17-28-47-58(42)64(62(57(50)55)56-41-23-10-16-31-52(41)66-59(56)63)49-29-14-13-27-46(49)61(47)44-25-11-7-20-38(44)39-21-8-12-26-45(39)61/h4-35H,1-3H3
• InChIKey: MCCUAHRCIJZDAF-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.82
LogP ≤ 5	14.68
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 13-(4-tert-butyl-2-phenylphenyl)spiro[9,15-dioxa-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.03,8.012,37.014,22.016,21.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(22),16,18,20,25,27,29,32,34,36(38)-hexadecaene-31,9'-fluorene]?

The IUPAC name of 13-(4-tert-butyl-2-phenylphenyl)spiro[9,15-dioxa-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.03,8.012,37.014,22.016,21.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(22),16,18,20,25,27,29,32,34,36(38)-hexadecaene-31,9'-fluorene] (CID 174130560) is 13-(4-tert-butyl-2-phenylphenyl)spiro[9,15-dioxa-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.03,8.012,37.014,22.016,21.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(22),16,18,20,25,27,29,32,34,36(38)-hexadecaene-31,9'-fluorene].

What is the SMILES notation for 13-(4-tert-butyl-2-phenylphenyl)spiro[9,15-dioxa-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.03,8.012,37.014,22.016,21.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(22),16,18,20,25,27,29,32,34,36(38)-hexadecaene-31,9'-fluorene]?

The canonical SMILES for 13-(4-tert-butyl-2-phenylphenyl)spiro[9,15-dioxa-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.03,8.012,37.014,22.016,21.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(22),16,18,20,25,27,29,32,34,36(38)-hexadecaene-31,9'-fluorene] is CC(C)(C)c1ccc(N2c3cc4oc5ccccc5c4c4c3B(c3c2oc2ccccc32)N2c3ccccc3C3(c5ccccc5-c5ccccc53)c3cccc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 13-(4-tert-butyl-2-phenylphenyl)spiro[9,15-dioxa-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.03,8.012,37.014,22.016,21.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(22),16,18,20,25,27,29,32,34,36(38)-hexadecaene-31,9'-fluorene]?

The InChIKey is MCCUAHRCIJZDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41BN2O2/c1-60(2,3)37-32-33-48(43(34-37)36-18-5-4-6-19-36)63-50-35-53-54(40-22-9-15-30-51(40)65-53)55-42-24-17-28-47-58(42)64(62(57(50)55)56-41-23-10-16-31-52(41)66-59(56)63)49-29-14-13-27-46(49)61(47)44-25-11-7-20-38(44)39-21-8-12-26-45(39)61/h4-35H,1-3H3.

What are the key properties of 13-(4-tert-butyl-2-phenylphenyl)spiro[9,15-dioxa-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.03,8.012,37.014,22.016,21.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(22),16,18,20,25,27,29,32,34,36(38)-hexadecaene-31,9'-fluorene]?

13-(4-tert-butyl-2-phenylphenyl)spiro[9,15-dioxa-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.03,8.012,37.014,22.016,21.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(22),16,18,20,25,27,29,32,34,36(38)-hexadecaene-31,9'-fluorene] has a molecular weight of 844.82 g/mol, XLogP of 14.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-tert-butyl-2-phenylphenyl)spiro[9,15-dioxa-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.03,8.012,37.014,22.016,21.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(22),16,18,20,25,27,29,32,34,36(38)-hexadecaene-31,9'-fluorene] is sourced from PubChem (CID 174130560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).