3,3,29,29-tetramethyl-17-phenyl-13-(4-phenylphenyl)-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31(37),32,34-hexadecaene

C56H41BN2 — CID 174128933

About 3,3,29,29-tetramethyl-17-phenyl-13-(4-phenylphenyl)-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31(37),32,34-hexadecaene

3,3,29,29-tetramethyl-17-phenyl-13-(4-phenylphenyl)-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31(37),32,34-hexadecaene (PubChem CID 174128933) has the molecular formula C56H41BN2 and a molecular weight of 752.77 g/mol. Its IUPAC name is 3,3,29,29-tetramethyl-17-phenyl-13-(4-phenylphenyl)-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31(37),32,34-hexadecaene.

Molecular Properties

• Compound Name: 3,3,29,29-tetramethyl-17-phenyl-13-(4-phenylphenyl)-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31(37),32,34-hexadecaene
• PubChem CID: 174128933
• Molecular Formula: C56H41BN2
• Molecular Weight: 752.77 g/mol
• Exact Mass: 752.34
• IUPAC Name: 3,3,29,29-tetramethyl-17-phenyl-13-(4-phenylphenyl)-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31(37),32,34-hexadecaene
• SMILES: CC1(C)c2ccccc2-c2cc3c4c(c21)-c1cccc2c5c(n(c12)B4c1cc(-c2ccccc2)ccc1N3c1ccc(-c2ccccc2)cc1)-c1ccccc1C5(C)C
• InChI: InChI=1S/C56H41BN2/c1-55(2)44-24-13-11-20-39(44)43-33-48-52-49(50(43)55)41-22-15-23-42-51-54(40-21-12-14-25-45(40)56(51,3)4)59(53(41)42)57(52)46-32-37(35-18-9-6-10-19-35)28-31-47(46)58(48)38-29-26-36(27-30-38)34-16-7-5-8-17-34/h5-33H,1-4H3
• InChIKey: FCPXHMFZNSFBLE-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.77
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,29,29-tetramethyl-17-phenyl-13-(4-phenylphenyl)-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31(37),32,34-hexadecaene?

The IUPAC name of 3,3,29,29-tetramethyl-17-phenyl-13-(4-phenylphenyl)-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31(37),32,34-hexadecaene (CID 174128933) is 3,3,29,29-tetramethyl-17-phenyl-13-(4-phenylphenyl)-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31(37),32,34-hexadecaene.

What is the SMILES notation for 3,3,29,29-tetramethyl-17-phenyl-13-(4-phenylphenyl)-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31(37),32,34-hexadecaene?

The canonical SMILES for 3,3,29,29-tetramethyl-17-phenyl-13-(4-phenylphenyl)-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31(37),32,34-hexadecaene is CC1(C)c2ccccc2-c2cc3c4c(c21)-c1cccc2c5c(n(c12)B4c1cc(-c2ccccc2)ccc1N3c1ccc(-c2ccccc2)cc1)-c1ccccc1C5(C)C.

What is the InChIKey of 3,3,29,29-tetramethyl-17-phenyl-13-(4-phenylphenyl)-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31(37),32,34-hexadecaene?

The InChIKey is FCPXHMFZNSFBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41BN2/c1-55(2)44-24-13-11-20-39(44)43-33-48-52-49(50(43)55)41-22-15-23-42-51-54(40-21-12-14-25-45(40)56(51,3)4)59(53(41)42)57(52)46-32-37(35-18-9-6-10-19-35)28-31-47(46)58(48)38-29-26-36(27-30-38)34-16-7-5-8-17-34/h5-33H,1-4H3.

What are the key properties of 3,3,29,29-tetramethyl-17-phenyl-13-(4-phenylphenyl)-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31(37),32,34-hexadecaene?

3,3,29,29-tetramethyl-17-phenyl-13-(4-phenylphenyl)-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31(37),32,34-hexadecaene has a molecular weight of 752.77 g/mol, XLogP of 13.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,29,29-tetramethyl-17-phenyl-13-(4-phenylphenyl)-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31(37),32,34-hexadecaene is sourced from PubChem (CID 174128933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).