5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;9-phenyl-3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]carbazole;9-[3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]phenyl]carbazole;5-[2-(2-triphenylen-2-ylphenyl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C180H104B4N2O12 — CID 158580087

About 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;9-phenyl-3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]carbazole;9-[3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]phenyl]carbazole;5-[2-(2-triphenylen-2-ylphenyl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;9-phenyl-3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]carbazole;9-[3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]phenyl]carbazole;5-[2-(2-triphenylen-2-ylphenyl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 158580087) has the molecular formula C180H104B4N2O12 and a molecular weight of 2531.07 g/mol. Its IUPAC name is 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;9-phenyl-3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]carbazole;9-[3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]phenyl]carbazole;5-[2-(2-triphenylen-2-ylphenyl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;9-phenyl-3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]carbazole;9-[3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]phenyl]carbazole;5-[2-(2-triphenylen-2-ylphenyl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 158580087
• Molecular Formula: C180H104B4N2O12
• Molecular Weight: 2531.07 g/mol
• Exact Mass: 2529.80
• IUPAC Name: 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;9-phenyl-3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]carbazole;9-[3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]phenyl]carbazole;5-[2-(2-triphenylen-2-ylphenyl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• SMILES: [2H]c1cc(-c2cccc(-c3cc4c5c(c3)Oc3cccc6c3B5c3c(cccc3O4)O6)c2)cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-c2cc3c4c(c2)Oc2cccc5c2B4c2c(cccc2O3)O5)c1.c1cc2c3c(c1)Oc1cc(-c4ccccc4-c4ccccc4-c4ccc5c6ccccc6c6ccccc6c5c4)cc4c1B3c1c(cccc1O4)O2.c1ccc(-n2c3ccccc3c3cc(-c4cccc(-c5cc6c7c(c5)Oc5cccc8c5B7c5c(cccc5O6)O8)c4)ccc32)cc1
• InChI: InChI=1S/C48H27BO3.C48H29BO3.2C42H24BNO3/c1-3-13-32(30(11-1)28-23-24-38-36-17-6-5-15-34(36)35-16-7-8-18-37(35)39(38)25-28)33-14-4-2-12-31(33)29-26-44-48-45(27-29)52-43-22-10-20-41-47(43)49(48)46-40(50-41)19-9-21-42(46)51-44;1-3-11-30(12-4-1)36-25-37(31-13-5-2-6-14-31)27-38(26-36)34-17-7-15-32(23-34)33-16-8-18-35(24-33)39-28-44-48-45(29-39)52-43-22-10-20-41-47(43)49(48)46-40(50-41)19-9-21-42(46)51-44;1-3-15-32-30(13-1)31-14-2-4-16-33(31)44(32)29-12-6-11-27(22-29)25-9-5-10-26(21-25)28-23-38-42-39(24-28)47-37-20-8-18-35-41(37)43(42)40-34(45-35)17-7-19-36(40)46-38;1-2-11-29(12-3-1)44-32-14-5-4-13-30(32)31-22-27(19-20-33(31)44)25-9-6-10-26(21-25)28-23-38-42-39(24-28)47-37-18-8-16-35-41(37)43(42)40-34(45-35)15-7-17-36(40)46-38/h1-27H;1-29H;2*1-24H/i;7D
• InChIKey: HTDJPVVPBDDWIQ-PRYJNSPESA-N
• XLogP: 39.74
• TPSA: 120.62 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2531.07
LogP ≤ 5	39.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;9-phenyl-3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]carbazole;9-[3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]phenyl]carbazole;5-[2-(2-triphenylen-2-ylphenyl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;9-phenyl-3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]carbazole;9-[3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]phenyl]carbazole;5-[2-(2-triphenylen-2-ylphenyl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 158580087) is 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;9-phenyl-3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]carbazole;9-[3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]phenyl]carbazole;5-[2-(2-triphenylen-2-ylphenyl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;9-phenyl-3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]carbazole;9-[3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]phenyl]carbazole;5-[2-(2-triphenylen-2-ylphenyl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;9-phenyl-3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]carbazole;9-[3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]phenyl]carbazole;5-[2-(2-triphenylen-2-ylphenyl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is [2H]c1cc(-c2cccc(-c3cc4c5c(c3)Oc3cccc6c3B5c3c(cccc3O4)O6)c2)cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-c2cc3c4c(c2)Oc2cccc5c2B4c2c(cccc2O3)O5)c1.c1cc2c3c(c1)Oc1cc(-c4ccccc4-c4ccccc4-c4ccc5c6ccccc6c6ccccc6c5c4)cc4c1B3c1c(cccc1O4)O2.c1ccc(-n2c3ccccc3c3cc(-c4cccc(-c5cc6c7c(c5)Oc5cccc8c5B7c5c(cccc5O6)O8)c4)ccc32)cc1.

What is the InChIKey of 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;9-phenyl-3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]carbazole;9-[3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]phenyl]carbazole;5-[2-(2-triphenylen-2-ylphenyl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is HTDJPVVPBDDWIQ-PRYJNSPESA-N. The full InChI is InChI=1S/C48H27BO3.C48H29BO3.2C42H24BNO3/c1-3-13-32(30(11-1)28-23-24-38-36-17-6-5-15-34(36)35-16-7-8-18-37(35)39(38)25-28)33-14-4-2-12-31(33)29-26-44-48-45(27-29)52-43-22-10-20-41-47(43)49(48)46-40(50-41)19-9-21-42(46)51-44;1-3-11-30(12-4-1)36-25-37(31-13-5-2-6-14-31)27-38(26-36)34-17-7-15-32(23-34)33-16-8-18-35(24-33)39-28-44-48-45(29-39)52-43-22-10-20-41-47(43)49(48)46-40(50-41)19-9-21-42(46)51-44;1-3-15-32-30(13-1)31-14-2-4-16-33(31)44(32)29-12-6-11-27(22-29)25-9-5-10-26(21-25)28-23-38-42-39(24-28)47-37-20-8-18-35-41(37)43(42)40-34(45-35)17-7-19-36(40)46-38;1-2-11-29(12-3-1)44-32-14-5-4-13-30(32)31-22-27(19-20-33(31)44)25-9-6-10-26(21-25)28-23-38-42-39(24-28)47-37-18-8-16-35-41(37)43(42)40-34(45-35)15-7-17-36(40)46-38/h1-27H;1-29H;2*1-24H/i;7D;;.

What are the key properties of 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;9-phenyl-3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]carbazole;9-[3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]phenyl]carbazole;5-[2-(2-triphenylen-2-ylphenyl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;9-phenyl-3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]carbazole;9-[3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]phenyl]carbazole;5-[2-(2-triphenylen-2-ylphenyl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 2531.07 g/mol, XLogP of 39.74, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;9-phenyl-3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]carbazole;9-[3-[3-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]phenyl]carbazole;5-[2-(2-triphenylen-2-ylphenyl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 158580087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).