31-(2,6-dimethylphenyl)-18-(4-phenylphenyl)-4-oxa-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene

C50H33BN2O — CID 174016724

About 31-(2,6-dimethylphenyl)-18-(4-phenylphenyl)-4-oxa-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene

31-(2,6-dimethylphenyl)-18-(4-phenylphenyl)-4-oxa-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene (PubChem CID 174016724) has the molecular formula C50H33BN2O and a molecular weight of 688.64 g/mol. Its IUPAC name is 31-(2,6-dimethylphenyl)-18-(4-phenylphenyl)-4-oxa-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene.

Molecular Properties

• Compound Name: 31-(2,6-dimethylphenyl)-18-(4-phenylphenyl)-4-oxa-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene
• PubChem CID: 174016724
• Molecular Formula: C50H33BN2O
• Molecular Weight: 688.64 g/mol
• Exact Mass: 688.27
• IUPAC Name: 31-(2,6-dimethylphenyl)-18-(4-phenylphenyl)-4-oxa-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene
• SMILES: Cc1cccc(C)c1-c1cc2c3c(c1)-n1c4oc5ccccc5c4c4cccc(c41)B3N(c1ccc(-c3ccccc3)cc1)c1cc3ccccc3cc1-2
• InChI: InChI=1S/C50H33BN2O/c1-30-12-10-13-31(2)46(30)36-27-41-40-26-34-16-6-7-17-35(34)28-43(40)53(37-24-22-33(23-25-37)32-14-4-3-5-15-32)51-42-20-11-19-39-47-38-18-8-9-21-45(38)54-50(47)52(49(39)42)44(29-36)48(41)51/h3-29H,1-2H3
• InChIKey: HKZCPMGCGPGIHH-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.64
LogP ≤ 5	11.87
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 31-(2,6-dimethylphenyl)-18-(4-phenylphenyl)-4-oxa-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene?

The IUPAC name of 31-(2,6-dimethylphenyl)-18-(4-phenylphenyl)-4-oxa-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene (CID 174016724) is 31-(2,6-dimethylphenyl)-18-(4-phenylphenyl)-4-oxa-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene.

What is the SMILES notation for 31-(2,6-dimethylphenyl)-18-(4-phenylphenyl)-4-oxa-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene?

The canonical SMILES for 31-(2,6-dimethylphenyl)-18-(4-phenylphenyl)-4-oxa-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene is Cc1cccc(C)c1-c1cc2c3c(c1)-n1c4oc5ccccc5c4c4cccc(c41)B3N(c1ccc(-c3ccccc3)cc1)c1cc3ccccc3cc1-2.

What is the InChIKey of 31-(2,6-dimethylphenyl)-18-(4-phenylphenyl)-4-oxa-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene?

The InChIKey is HKZCPMGCGPGIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33BN2O/c1-30-12-10-13-31(2)46(30)36-27-41-40-26-34-16-6-7-17-35(34)28-43(40)53(37-24-22-33(23-25-37)32-14-4-3-5-15-32)51-42-20-11-19-39-47-38-18-8-9-21-45(38)54-50(47)52(49(39)42)44(29-36)48(41)51/h3-29H,1-2H3.

What are the key properties of 31-(2,6-dimethylphenyl)-18-(4-phenylphenyl)-4-oxa-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene?

31-(2,6-dimethylphenyl)-18-(4-phenylphenyl)-4-oxa-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene has a molecular weight of 688.64 g/mol, XLogP of 11.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 31-(2,6-dimethylphenyl)-18-(4-phenylphenyl)-4-oxa-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene is sourced from PubChem (CID 174016724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).