15,25-bis(2,6-dimethylphenyl)-7,32-dimethyl-12,28-bis(4-methylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene

C62H50B2N2O2 — CID 148503837

About 15,25-bis(2,6-dimethylphenyl)-7,32-dimethyl-12,28-bis(4-methylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene

15,25-bis(2,6-dimethylphenyl)-7,32-dimethyl-12,28-bis(4-methylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene (PubChem CID 148503837) has the molecular formula C62H50B2N2O2 and a molecular weight of 876.72 g/mol. Its IUPAC name is 15,25-bis(2,6-dimethylphenyl)-7,32-dimethyl-12,28-bis(4-methylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene.

Molecular Properties

• Compound Name: 15,25-bis(2,6-dimethylphenyl)-7,32-dimethyl-12,28-bis(4-methylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene
• PubChem CID: 148503837
• Molecular Formula: C62H50B2N2O2
• Molecular Weight: 876.72 g/mol
• Exact Mass: 876.41
• IUPAC Name: 15,25-bis(2,6-dimethylphenyl)-7,32-dimethyl-12,28-bis(4-methylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene
• SMILES: Cc1ccc(N2c3ccc(C)cc3B3c4cc5c(cc4Oc4cc(-c6c(C)cccc6C)cc2c43)Oc2cc(-c3c(C)cccc3C)cc3c2B5c2c(C)cccc2N3c2ccc(C)cc2)cc1
• InChI: InChI=1S/C62H50B2N2O2/c1-35-18-23-45(24-19-35)65-50-27-22-37(3)28-47(50)63-48-33-49-55(34-54(48)67-56-31-43(29-52(65)61(56)63)58-38(4)12-9-13-39(58)5)68-57-32-44(59-40(6)14-10-15-41(59)7)30-53-62(57)64(49)60-42(8)16-11-17-51(60)66(53)46-25-20-36(2)21-26-46/h9-34H,1-8H3
• InChIKey: MLEGWAHGDFWMKQ-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.72
LogP ≤ 5	12.30
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 15,25-bis(2,6-dimethylphenyl)-7,32-dimethyl-12,28-bis(4-methylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene?

The IUPAC name of 15,25-bis(2,6-dimethylphenyl)-7,32-dimethyl-12,28-bis(4-methylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene (CID 148503837) is 15,25-bis(2,6-dimethylphenyl)-7,32-dimethyl-12,28-bis(4-methylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene.

What is the SMILES notation for 15,25-bis(2,6-dimethylphenyl)-7,32-dimethyl-12,28-bis(4-methylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene?

The canonical SMILES for 15,25-bis(2,6-dimethylphenyl)-7,32-dimethyl-12,28-bis(4-methylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene is Cc1ccc(N2c3ccc(C)cc3B3c4cc5c(cc4Oc4cc(-c6c(C)cccc6C)cc2c43)Oc2cc(-c3c(C)cccc3C)cc3c2B5c2c(C)cccc2N3c2ccc(C)cc2)cc1.

What is the InChIKey of 15,25-bis(2,6-dimethylphenyl)-7,32-dimethyl-12,28-bis(4-methylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene?

The InChIKey is MLEGWAHGDFWMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50B2N2O2/c1-35-18-23-45(24-19-35)65-50-27-22-37(3)28-47(50)63-48-33-49-55(34-54(48)67-56-31-43(29-52(65)61(56)63)58-38(4)12-9-13-39(58)5)68-57-32-44(59-40(6)14-10-15-41(59)7)30-53-62(57)64(49)60-42(8)16-11-17-51(60)66(53)46-25-20-36(2)21-26-46/h9-34H,1-8H3.

What are the key properties of 15,25-bis(2,6-dimethylphenyl)-7,32-dimethyl-12,28-bis(4-methylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene?

15,25-bis(2,6-dimethylphenyl)-7,32-dimethyl-12,28-bis(4-methylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene has a molecular weight of 876.72 g/mol, XLogP of 12.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25-bis(2,6-dimethylphenyl)-7,32-dimethyl-12,28-bis(4-methylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene is sourced from PubChem (CID 148503837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).