4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-11-methyl-8,19,20,21-tetraza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14(23),15,17,19-decaene

C47H53BN4 — CID 174092005

About 4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-11-methyl-8,19,20,21-tetraza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14(23),15,17,19-decaene

4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-11-methyl-8,19,20,21-tetraza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14(23),15,17,19-decaene (PubChem CID 174092005) has the molecular formula C47H53BN4 and a molecular weight of 684.78 g/mol. Its IUPAC name is 4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-11-methyl-8,19,20,21-tetraza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14(23),15,17,19-decaene.

Molecular Properties

• Compound Name: 4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-11-methyl-8,19,20,21-tetraza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14(23),15,17,19-decaene
• PubChem CID: 174092005
• Molecular Formula: C47H53BN4
• Molecular Weight: 684.78 g/mol
• Exact Mass: 684.44
• IUPAC Name: 4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-11-methyl-8,19,20,21-tetraza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14(23),15,17,19-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C45CC(C[C@@H](C)C4)C[C@H](C)C5)cc1)c1ccc(C45CC(C[C@@H](C)C4)C[C@H](C)C5)cc1B3n1nnc3cccc-2c31
• InChI: InChI=1S/C47H53BN4/c1-28-19-39-38-7-6-8-41-45(38)52(50-49-41)48-40-21-36(47-24-31(4)17-34(27-47)18-32(5)25-47)11-14-42(40)51(43(20-28)44(39)48)37-12-9-35(10-13-37)46-22-29(2)15-33(26-46)16-30(3)23-46/h6-14,19-21,29-34H,15-18,22-27H2,1-5H3/t29-,30+,31-,32+,33?,34?,46?,47?
• InChIKey: DVJVTAZGSYGMKW-AQOILSGASA-N
• XLogP: 10.37
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.78
LogP ≤ 5	10.37
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 4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-11-methyl-8,19,20,21-tetraza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14(23),15,17,19-decaene?

The IUPAC name of 4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-11-methyl-8,19,20,21-tetraza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14(23),15,17,19-decaene (CID 174092005) is 4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-11-methyl-8,19,20,21-tetraza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14(23),15,17,19-decaene.

What is the SMILES notation for 4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-11-methyl-8,19,20,21-tetraza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14(23),15,17,19-decaene?

The canonical SMILES for 4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-11-methyl-8,19,20,21-tetraza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14(23),15,17,19-decaene is Cc1cc2c3c(c1)N(c1ccc(C45CC(C[C@@H](C)C4)C[C@H](C)C5)cc1)c1ccc(C45CC(C[C@@H](C)C4)C[C@H](C)C5)cc1B3n1nnc3cccc-2c31.

What is the InChIKey of 4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-11-methyl-8,19,20,21-tetraza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14(23),15,17,19-decaene?

The InChIKey is DVJVTAZGSYGMKW-AQOILSGASA-N. The full InChI is InChI=1S/C47H53BN4/c1-28-19-39-38-7-6-8-41-45(38)52(50-49-41)48-40-21-36(47-24-31(4)17-34(27-47)18-32(5)25-47)11-14-42(40)51(43(20-28)44(39)48)37-12-9-35(10-13-37)46-22-29(2)15-33(26-46)16-30(3)23-46/h6-14,19-21,29-34H,15-18,22-27H2,1-5H3/t29-,30+,31-,32+,33?,34?,46?,47?.

What are the key properties of 4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-11-methyl-8,19,20,21-tetraza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14(23),15,17,19-decaene?

4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-11-methyl-8,19,20,21-tetraza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14(23),15,17,19-decaene has a molecular weight of 684.78 g/mol, XLogP of 10.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-11-methyl-8,19,20,21-tetraza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14(23),15,17,19-decaene is sourced from PubChem (CID 174092005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).