5-(10-phenanthren-9-ylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C134H81B3O6 — CID 160628308

About 5-(10-phenanthren-9-ylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

5-(10-phenanthren-9-ylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 160628308) has the molecular formula C134H81B3O6 and a molecular weight of 1819.55 g/mol. Its IUPAC name is 5-(10-phenanthren-9-ylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 5-(10-phenanthren-9-ylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 160628308
• Molecular Formula: C134H81B3O6
• Molecular Weight: 1819.55 g/mol
• Exact Mass: 1818.63
• IUPAC Name: 5-(10-phenanthren-9-ylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(-c2ccccc2-c2c3ccccc3c(-c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c3ccccc23)cc1.c1ccc(-c2ccccc2-c2c3ccccc3c(-c3ccc4c5c3Oc3ccccc3B5c3ccccc3O4)c3ccccc23)cc1.c1ccc2c(c1)Oc1cccc3c1B2c1ccc(-c2c4ccccc4c(-c4cc5ccccc5c5ccccc45)c4ccccc24)cc1O3
• InChI: InChI=1S/C46H27BO2.2C44H27BO2/c1-2-13-30-28(12-1)26-37(32-15-4-3-14-31(30)32)45-35-18-7-5-16-33(35)44(34-17-6-8-19-36(34)45)29-24-25-39-43(27-29)49-42-23-11-22-41-46(42)47(39)38-20-9-10-21-40(38)48-41;1-2-14-28(15-3-1)30-16-4-5-17-31(30)43-34-20-8-6-18-32(34)42(33-19-7-9-21-35(33)43)29-26-40-44-41(27-29)47-39-25-13-11-23-37(39)45(44)36-22-10-12-24-38(36)46-40;1-2-14-28(15-3-1)29-16-4-5-17-30(29)41-31-18-6-8-20-33(31)42(34-21-9-7-19-32(34)41)35-26-27-40-43-44(35)47-39-25-13-11-23-37(39)45(43)36-22-10-12-24-38(36)46-40/h1-27H;2*1-27H
• InChIKey: RHPCGELVURKLPF-UHFFFAOYSA-N
• XLogP: 29.80
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1819.55
LogP ≤ 5	29.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(10-phenanthren-9-ylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 5-(10-phenanthren-9-ylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 160628308) is 5-(10-phenanthren-9-ylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 5-(10-phenanthren-9-ylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 5-(10-phenanthren-9-ylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc(-c2ccccc2-c2c3ccccc3c(-c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c3ccccc23)cc1.c1ccc(-c2ccccc2-c2c3ccccc3c(-c3ccc4c5c3Oc3ccccc3B5c3ccccc3O4)c3ccccc23)cc1.c1ccc2c(c1)Oc1cccc3c1B2c1ccc(-c2c4ccccc4c(-c4cc5ccccc5c5ccccc45)c4ccccc24)cc1O3.

What is the InChIKey of 5-(10-phenanthren-9-ylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is RHPCGELVURKLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27BO2.2C44H27BO2/c1-2-13-30-28(12-1)26-37(32-15-4-3-14-31(30)32)45-35-18-7-5-16-33(35)44(34-17-6-8-19-36(34)45)29-24-25-39-43(27-29)49-42-23-11-22-41-46(42)47(39)38-20-9-10-21-40(38)48-41;1-2-14-28(15-3-1)30-16-4-5-17-31(30)43-34-20-8-6-18-32(34)42(33-19-7-9-21-35(33)43)29-26-40-44-41(27-29)47-39-25-13-11-23-37(39)45(44)36-22-10-12-24-38(36)46-40;1-2-14-28(15-3-1)29-16-4-5-17-30(29)41-31-18-6-8-20-33(31)42(34-21-9-7-19-32(34)41)35-26-27-40-43-44(35)47-39-25-13-11-23-37(39)45(43)36-22-10-12-24-38(36)46-40/h1-27H;2*1-27H.

What are the key properties of 5-(10-phenanthren-9-ylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

5-(10-phenanthren-9-ylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 1819.55 g/mol, XLogP of 29.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(10-phenanthren-9-ylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 160628308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).