5-[3-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-8,14,22-trithia-4,6-diaza-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

C47H27BN2S3 — CID 159192221

About 5-[3-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-8,14,22-trithia-4,6-diaza-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-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-8,14,22-trithia-4,6-diaza-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 159192221) has the molecular formula C47H27BN2S3 and a molecular weight of 726.76 g/mol. Its IUPAC name is 5-[3-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-8,14,22-trithia-4,6-diaza-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-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-8,14,22-trithia-4,6-diaza-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: 159192221
• Molecular Formula: C47H27BN2S3
• Molecular Weight: 726.76 g/mol
• Exact Mass: 726.14
• IUPAC Name: 5-[3-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-8,14,22-trithia-4,6-diaza-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: c1ccc(-c2ccc(-c3cccc4c3Cc3c(-c5cccc(-c6nc7c8c(n6)Sc6cccc9c6B8c6c(cccc6S7)S9)c5)cccc3-4)cc2)cc1
• InChI: InChI=1S/C47H27BN2S3/c1-2-9-27(10-3-1)28-21-23-29(24-22-28)32-13-5-15-34-35-16-6-14-33(37(35)26-36(32)34)30-11-4-12-31(25-30)45-49-46-44-47(50-45)53-41-20-8-18-39-43(41)48(44)42-38(51-39)17-7-19-40(42)52-46/h1-25H,26H2
• InChIKey: FHJMLFMQQNAURC-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 25.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.76
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-8,14,22-trithia-4,6-diaza-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-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-8,14,22-trithia-4,6-diaza-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 159192221) is 5-[3-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-8,14,22-trithia-4,6-diaza-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-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-8,14,22-trithia-4,6-diaza-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-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-8,14,22-trithia-4,6-diaza-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 c1ccc(-c2ccc(-c3cccc4c3Cc3c(-c5cccc(-c6nc7c8c(n6)Sc6cccc9c6B8c6c(cccc6S7)S9)c5)cccc3-4)cc2)cc1.

What is the InChIKey of 5-[3-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-8,14,22-trithia-4,6-diaza-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 FHJMLFMQQNAURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27BN2S3/c1-2-9-27(10-3-1)28-21-23-29(24-22-28)32-13-5-15-34-35-16-6-14-33(37(35)26-36(32)34)30-11-4-12-31(25-30)45-49-46-44-47(50-45)53-41-20-8-18-39-43(41)48(44)42-38(51-39)17-7-19-40(42)52-46/h1-25H,26H2.

What are the key properties of 5-[3-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-8,14,22-trithia-4,6-diaza-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-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-8,14,22-trithia-4,6-diaza-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 726.76 g/mol, XLogP of 10.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-8,14,22-trithia-4,6-diaza-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 159192221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).