12-(9,9-dimethylfluoren-3-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene

C64H73BN2 — CID 167393765

About 12-(9,9-dimethylfluoren-3-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene

12-(9,9-dimethylfluoren-3-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene (PubChem CID 167393765) has the molecular formula C64H73BN2 and a molecular weight of 881.11 g/mol. Its IUPAC name is 12-(9,9-dimethylfluoren-3-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene.

Molecular Properties

• Compound Name: 12-(9,9-dimethylfluoren-3-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene
• PubChem CID: 167393765
• Molecular Formula: C64H73BN2
• Molecular Weight: 881.11 g/mol
• Exact Mass: 880.59
• IUPAC Name: 12-(9,9-dimethylfluoren-3-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)-c1ccccc1C2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C64H73BN2/c1-38-30-55-57-56(31-38)67(40-21-23-45-46(33-40)59(4,5)25-24-58(45,2)3)54-37-50-48(61(8,9)27-29-63(50,12)13)35-52(54)65(57)51-34-47-49(62(10,11)28-26-60(47,6)7)36-53(51)66(55)39-20-22-44-42(32-39)41-18-16-17-19-43(41)64(44,14)15/h16-23,30-37H,24-29H2,1-15H3
• InChIKey: OHTXOTVORGVRQK-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.11
LogP ≤ 5	15.43
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 12-(9,9-dimethylfluoren-3-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene?

The IUPAC name of 12-(9,9-dimethylfluoren-3-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene (CID 167393765) is 12-(9,9-dimethylfluoren-3-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene.

What is the SMILES notation for 12-(9,9-dimethylfluoren-3-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene?

The canonical SMILES for 12-(9,9-dimethylfluoren-3-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)-c1ccccc1C2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 12-(9,9-dimethylfluoren-3-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene?

The InChIKey is OHTXOTVORGVRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H73BN2/c1-38-30-55-57-56(31-38)67(40-21-23-45-46(33-40)59(4,5)25-24-58(45,2)3)54-37-50-48(61(8,9)27-29-63(50,12)13)35-52(54)65(57)51-34-47-49(62(10,11)28-26-60(47,6)7)36-53(51)66(55)39-20-22-44-42(32-39)41-18-16-17-19-43(41)64(44,14)15/h16-23,30-37H,24-29H2,1-15H3.

What are the key properties of 12-(9,9-dimethylfluoren-3-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene?

12-(9,9-dimethylfluoren-3-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene has a molecular weight of 881.11 g/mol, XLogP of 15.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(9,9-dimethylfluoren-3-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene is sourced from PubChem (CID 167393765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).