15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

C53H37BN2 — CID 170670011

About 15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (PubChem CID 170670011) has the molecular formula C53H37BN2 and a molecular weight of 712.71 g/mol. Its IUPAC name is 15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• PubChem CID: 170670011
• Molecular Formula: C53H37BN2
• Molecular Weight: 712.71 g/mol
• Exact Mass: 712.30
• IUPAC Name: 15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• SMILES: CC1(C)c2ccccc2-c2cc(-c3cc4c5c(c3)N(c3ccccc3)c3c(ccc6ccccc36)B5c3ccc5ccccc5c3N4c3ccccc3)ccc21
• InChI: InChI=1S/C53H37BN2/c1-53(2)44-24-14-13-23-42(44)43-31-36(25-28-45(43)53)37-32-48-50-49(33-37)56(39-19-7-4-8-20-39)52-41-22-12-10-16-35(41)27-30-47(52)54(50)46-29-26-34-15-9-11-21-40(34)51(46)55(48)38-17-5-3-6-18-38/h3-33H,1-2H3
• InChIKey: KAKLVBRSKRPZGX-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.71
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The IUPAC name of 15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (CID 170670011) is 15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

What is the SMILES notation for 15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The canonical SMILES for 15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is CC1(C)c2ccccc2-c2cc(-c3cc4c5c(c3)N(c3ccccc3)c3c(ccc6ccccc36)B5c3ccc5ccccc5c3N4c3ccccc3)ccc21.

What is the InChIKey of 15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The InChIKey is KAKLVBRSKRPZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37BN2/c1-53(2)44-24-14-13-23-42(44)43-31-36(25-28-45(43)53)37-32-48-50-49(33-37)56(39-19-7-4-8-20-39)52-41-22-12-10-16-35(41)27-30-47(52)54(50)46-29-26-34-15-9-11-21-40(34)51(46)55(48)38-17-5-3-6-18-38/h3-33H,1-2H3.

What are the key properties of 15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene has a molecular weight of 712.71 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 170670011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).