31-methyl-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

C43H27BN2O — CID 174015408

About 31-methyl-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-methyl-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 174015408) has the molecular formula C43H27BN2O and a molecular weight of 598.51 g/mol. Its IUPAC name is 31-methyl-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-methyl-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: 174015408
• Molecular Formula: C43H27BN2O
• Molecular Weight: 598.51 g/mol
• Exact Mass: 598.22
• IUPAC Name: 31-methyl-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: Cc1cc2c3c(c1)-n1c4oc5ccccc5c4c4cccc(c41)B3N(c1ccc(-c3ccccc3)cc1)c1cc3ccccc3cc1-2
• InChI: InChI=1S/C43H27BN2O/c1-26-22-35-34-24-29-12-5-6-13-30(29)25-37(34)46(31-20-18-28(19-21-31)27-10-3-2-4-11-27)44-36-16-9-15-33-40-32-14-7-8-17-39(32)47-43(40)45(42(33)36)38(23-26)41(35)44/h2-25H,1H3
• InChIKey: WBMVBVLEUWLISC-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.51
LogP ≤ 5	9.90
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-methyl-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-methyl-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 174015408) is 31-methyl-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-methyl-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-methyl-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 Cc1cc2c3c(c1)-n1c4oc5ccccc5c4c4cccc(c41)B3N(c1ccc(-c3ccccc3)cc1)c1cc3ccccc3cc1-2.

What is the InChIKey of 31-methyl-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 WBMVBVLEUWLISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27BN2O/c1-26-22-35-34-24-29-12-5-6-13-30(29)25-37(34)46(31-20-18-28(19-21-31)27-10-3-2-4-11-27)44-36-16-9-15-33-40-32-14-7-8-17-39(32)47-43(40)45(42(33)36)38(23-26)41(35)44/h2-25H,1H3.

What are the key properties of 31-methyl-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-methyl-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 598.51 g/mol, XLogP of 9.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 31-methyl-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 174015408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).