3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-13-(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene

C54H46N2 — CID 88966240

About 3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-13-(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene

3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-13-(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene (PubChem CID 88966240) has the molecular formula C54H46N2 and a molecular weight of 722.98 g/mol. Its IUPAC name is 3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-13-(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene.

Molecular Properties

• Compound Name: 3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-13-(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene
• PubChem CID: 88966240
• Molecular Formula: C54H46N2
• Molecular Weight: 722.98 g/mol
• Exact Mass: 722.37
• IUPAC Name: 3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-13-(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene
• SMILES: Cc1c(C)n(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2c1cc1ccc3c4c(ccc2c14)cc1c(C)c(C)n(C2C=CC4=C(C2)C(C)(C)c2ccccc24)c13
• InChI: InChI=1S/C54H46N2/c1-29-31(3)55(35-19-23-39-37-13-9-11-15-45(37)53(5,6)47(39)27-35)51-41-21-18-34-26-44-30(2)32(4)56(52(44)42-22-17-33(25-43(29)51)49(41)50(34)42)36-20-24-40-38-14-10-12-16-46(38)54(7,8)48(40)28-36/h9-27,36H,28H2,1-8H3
• InChIKey: VXXRKOQAWLZDEW-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.98
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-13-(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene?

The IUPAC name of 3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-13-(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene (CID 88966240) is 3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-13-(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene.

What is the SMILES notation for 3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-13-(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene?

The canonical SMILES for 3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-13-(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene is Cc1c(C)n(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2c1cc1ccc3c4c(ccc2c14)cc1c(C)c(C)n(C2C=CC4=C(C2)C(C)(C)c2ccccc24)c13.

What is the InChIKey of 3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-13-(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene?

The InChIKey is VXXRKOQAWLZDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N2/c1-29-31(3)55(35-19-23-39-37-13-9-11-15-45(37)53(5,6)47(39)27-35)51-41-21-18-34-26-44-30(2)32(4)56(52(44)42-22-17-33(25-43(29)51)49(41)50(34)42)36-20-24-40-38-14-10-12-16-46(38)54(7,8)48(40)28-36/h9-27,36H,28H2,1-8H3.

What are the key properties of 3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-13-(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene?

3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-13-(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene has a molecular weight of 722.98 g/mol, XLogP of 14.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-13-(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene is sourced from PubChem (CID 88966240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).