N,N-diphenyl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-amine

C62H38BN3O4 — CID 161465448

About N,N-diphenyl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-amine

N,N-diphenyl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-amine (PubChem CID 161465448) has the molecular formula C62H38BN3O4 and a molecular weight of 899.82 g/mol. Its IUPAC name is N,N-diphenyl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-amine.

Molecular Properties

• Compound Name: N,N-diphenyl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-amine
• PubChem CID: 161465448
• Molecular Formula: C62H38BN3O4
• Molecular Weight: 899.82 g/mol
• Exact Mass: 899.30
• IUPAC Name: N,N-diphenyl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-amine
• SMILES: c1ccc(-c2oc3ccccc3c2N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3oc5ccccc5c32)c2oc3ccccc3c2N4c2c(-c3ccccc3)oc3ccccc23)cc1
• InChI: InChI=1S/C62H38BN3O4/c1-5-21-39(22-6-1)59-55(44-29-13-17-33-50(44)67-59)65-48-37-43(64(41-25-9-3-10-26-41)42-27-11-4-12-28-42)38-49-54(48)63(61-57(65)46-31-15-19-35-52(46)69-61)62-58(47-32-16-20-36-53(47)70-62)66(49)56-45-30-14-18-34-51(45)68-60(56)40-23-7-2-8-24-40/h1-38H
• InChIKey: UICMLGVBCOVWEK-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 62.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.82
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-amine?

The IUPAC name of N,N-diphenyl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-amine (CID 161465448) is N,N-diphenyl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-amine.

What is the SMILES notation for N,N-diphenyl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-amine?

The canonical SMILES for N,N-diphenyl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-amine is c1ccc(-c2oc3ccccc3c2N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3oc5ccccc5c32)c2oc3ccccc3c2N4c2c(-c3ccccc3)oc3ccccc23)cc1.

What is the InChIKey of N,N-diphenyl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-amine?

The InChIKey is UICMLGVBCOVWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38BN3O4/c1-5-21-39(22-6-1)59-55(44-29-13-17-33-50(44)67-59)65-48-37-43(64(41-25-9-3-10-26-41)42-27-11-4-12-28-42)38-49-54(48)63(61-57(65)46-31-15-19-35-52(46)69-61)62-58(47-32-16-20-36-53(47)70-62)66(49)56-45-30-14-18-34-51(45)68-60(56)40-23-7-2-8-24-40/h1-38H.

What are the key properties of N,N-diphenyl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-amine?

N,N-diphenyl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-amine has a molecular weight of 899.82 g/mol, XLogP of 15.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-amine is sourced from PubChem (CID 161465448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).