29,29-dimethyl-17-phenyl-13-(4-phenylphenyl)-3-oxa-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

C53H35BN2O — CID 174128863

About 29,29-dimethyl-17-phenyl-13-(4-phenylphenyl)-3-oxa-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

29,29-dimethyl-17-phenyl-13-(4-phenylphenyl)-3-oxa-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 174128863) has the molecular formula C53H35BN2O and a molecular weight of 726.69 g/mol. Its IUPAC name is 29,29-dimethyl-17-phenyl-13-(4-phenylphenyl)-3-oxa-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: 29,29-dimethyl-17-phenyl-13-(4-phenylphenyl)-3-oxa-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: 174128863
• Molecular Formula: C53H35BN2O
• Molecular Weight: 726.69 g/mol
• Exact Mass: 726.28
• IUPAC Name: 29,29-dimethyl-17-phenyl-13-(4-phenylphenyl)-3-oxa-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-c2c1c1cccc3c1n2B1c2cc(-c4ccccc4)ccc2N(c2ccc(-c4ccccc4)cc2)c2cc4c(oc5ccccc54)c-3c21
• InChI: InChI=1S/C53H35BN2O/c1-53(2)42-22-11-9-19-38(42)51-48(53)40-21-13-20-39-47-49-45(31-41-37-18-10-12-23-46(37)57-52(41)47)55(36-27-24-34(25-28-36)32-14-5-3-6-15-32)44-29-26-35(33-16-7-4-8-17-33)30-43(44)54(49)56(51)50(39)40/h3-31H,1-2H3
• InChIKey: BXNYLPMVDBRMDN-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.69
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 29,29-dimethyl-17-phenyl-13-(4-phenylphenyl)-3-oxa-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 29,29-dimethyl-17-phenyl-13-(4-phenylphenyl)-3-oxa-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 174128863) is 29,29-dimethyl-17-phenyl-13-(4-phenylphenyl)-3-oxa-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 29,29-dimethyl-17-phenyl-13-(4-phenylphenyl)-3-oxa-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 29,29-dimethyl-17-phenyl-13-(4-phenylphenyl)-3-oxa-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-c2c1c1cccc3c1n2B1c2cc(-c4ccccc4)ccc2N(c2ccc(-c4ccccc4)cc2)c2cc4c(oc5ccccc54)c-3c21.

What is the InChIKey of 29,29-dimethyl-17-phenyl-13-(4-phenylphenyl)-3-oxa-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 BXNYLPMVDBRMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35BN2O/c1-53(2)42-22-11-9-19-38(42)51-48(53)40-21-13-20-39-47-49-45(31-41-37-18-10-12-23-46(37)57-52(41)47)55(36-27-24-34(25-28-36)32-14-5-3-6-15-32)44-29-26-35(33-16-7-4-8-17-33)30-43(44)54(49)56(51)50(39)40/h3-31H,1-2H3.

What are the key properties of 29,29-dimethyl-17-phenyl-13-(4-phenylphenyl)-3-oxa-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?

29,29-dimethyl-17-phenyl-13-(4-phenylphenyl)-3-oxa-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 726.69 g/mol, XLogP of 12.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 29,29-dimethyl-17-phenyl-13-(4-phenylphenyl)-3-oxa-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 174128863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).