11-dibenzofuran-2-yl-4,18-bis(1-naphthalen-1-ylnaphthalen-2-yl)-8,14-bis[4-(1-naphthalen-1-ylnaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C122H75BN2O — CID 166011776

About 11-dibenzofuran-2-yl-4,18-bis(1-naphthalen-1-ylnaphthalen-2-yl)-8,14-bis[4-(1-naphthalen-1-ylnaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-dibenzofuran-2-yl-4,18-bis(1-naphthalen-1-ylnaphthalen-2-yl)-8,14-bis[4-(1-naphthalen-1-ylnaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 166011776) has the molecular formula C122H75BN2O and a molecular weight of 1595.77 g/mol. Its IUPAC name is 11-dibenzofuran-2-yl-4,18-bis(1-naphthalen-1-ylnaphthalen-2-yl)-8,14-bis[4-(1-naphthalen-1-ylnaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-dibenzofuran-2-yl-4,18-bis(1-naphthalen-1-ylnaphthalen-2-yl)-8,14-bis[4-(1-naphthalen-1-ylnaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 166011776
• Molecular Formula: C122H75BN2O
• Molecular Weight: 1595.77 g/mol
• Exact Mass: 1594.60
• IUPAC Name: 11-dibenzofuran-2-yl-4,18-bis(1-naphthalen-1-ylnaphthalen-2-yl)-8,14-bis[4-(1-naphthalen-1-ylnaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: c1ccc2c(-c3c(-c4ccc(N5c6ccc(-c7ccc8ccccc8c7-c7cccc8ccccc78)cc6B6c7cc(-c8ccc9ccccc9c8-c8cccc9ccccc89)ccc7N(c7ccc(-c8ccc9ccccc9c8-c8cccc9ccccc89)cc7)c7cc(-c8ccc9oc%10ccccc%10c9c8)cc5c76)cc4)ccc4ccccc34)cccc2c1
• InChI: InChI=1S/C122H75BN2O/c1-9-35-92-76(23-1)31-19-44-105(92)118-96-39-13-5-27-80(96)53-64-100(118)84-49-60-90(61-50-84)124-112-68-57-87(102-66-55-82-29-7-15-41-98(82)120(102)107-46-21-33-78-25-3-11-37-94(78)107)72-110(112)123-111-73-88(103-67-56-83-30-8-16-42-99(83)121(103)108-47-22-34-79-26-4-12-38-95(79)108)58-69-113(111)125(115-75-89(74-114(124)122(115)123)86-59-70-117-109(71-86)104-43-17-18-48-116(104)126-117)91-62-51-85(52-63-91)101-65-54-81-28-6-14-40-97(81)119(101)106-45-20-32-77-24-2-10-36-93(77)106/h1-75H
• InChIKey: YEJDOAOYCYEVFE-UHFFFAOYSA-N
• XLogP: 31.90
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1595.77
LogP ≤ 5	31.90
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 11-dibenzofuran-2-yl-4,18-bis(1-naphthalen-1-ylnaphthalen-2-yl)-8,14-bis[4-(1-naphthalen-1-ylnaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-dibenzofuran-2-yl-4,18-bis(1-naphthalen-1-ylnaphthalen-2-yl)-8,14-bis[4-(1-naphthalen-1-ylnaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 166011776) is 11-dibenzofuran-2-yl-4,18-bis(1-naphthalen-1-ylnaphthalen-2-yl)-8,14-bis[4-(1-naphthalen-1-ylnaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-dibenzofuran-2-yl-4,18-bis(1-naphthalen-1-ylnaphthalen-2-yl)-8,14-bis[4-(1-naphthalen-1-ylnaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-dibenzofuran-2-yl-4,18-bis(1-naphthalen-1-ylnaphthalen-2-yl)-8,14-bis[4-(1-naphthalen-1-ylnaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is c1ccc2c(-c3c(-c4ccc(N5c6ccc(-c7ccc8ccccc8c7-c7cccc8ccccc78)cc6B6c7cc(-c8ccc9ccccc9c8-c8cccc9ccccc89)ccc7N(c7ccc(-c8ccc9ccccc9c8-c8cccc9ccccc89)cc7)c7cc(-c8ccc9oc%10ccccc%10c9c8)cc5c76)cc4)ccc4ccccc34)cccc2c1.

What is the InChIKey of 11-dibenzofuran-2-yl-4,18-bis(1-naphthalen-1-ylnaphthalen-2-yl)-8,14-bis[4-(1-naphthalen-1-ylnaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is YEJDOAOYCYEVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H75BN2O/c1-9-35-92-76(23-1)31-19-44-105(92)118-96-39-13-5-27-80(96)53-64-100(118)84-49-60-90(61-50-84)124-112-68-57-87(102-66-55-82-29-7-15-41-98(82)120(102)107-46-21-33-78-25-3-11-37-94(78)107)72-110(112)123-111-73-88(103-67-56-83-30-8-16-42-99(83)121(103)108-47-22-34-79-26-4-12-38-95(79)108)58-69-113(111)125(115-75-89(74-114(124)122(115)123)86-59-70-117-109(71-86)104-43-17-18-48-116(104)126-117)91-62-51-85(52-63-91)101-65-54-81-28-6-14-40-97(81)119(101)106-45-20-32-77-24-2-10-36-93(77)106/h1-75H.

What are the key properties of 11-dibenzofuran-2-yl-4,18-bis(1-naphthalen-1-ylnaphthalen-2-yl)-8,14-bis[4-(1-naphthalen-1-ylnaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-dibenzofuran-2-yl-4,18-bis(1-naphthalen-1-ylnaphthalen-2-yl)-8,14-bis[4-(1-naphthalen-1-ylnaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1595.77 g/mol, XLogP of 31.90, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-dibenzofuran-2-yl-4,18-bis(1-naphthalen-1-ylnaphthalen-2-yl)-8,14-bis[4-(1-naphthalen-1-ylnaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 166011776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).