2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(4-naphthalen-2-ylnaphthalen-1-yl)-7,8,17,18-tetraphenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene

C112H76N2 — CID 58131886

About 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(4-naphthalen-2-ylnaphthalen-1-yl)-7,8,17,18-tetraphenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene

2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(4-naphthalen-2-ylnaphthalen-1-yl)-7,8,17,18-tetraphenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene (PubChem CID 58131886) has the molecular formula C112H76N2 and a molecular weight of 1449.85 g/mol. Its IUPAC name is 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(4-naphthalen-2-ylnaphthalen-1-yl)-7,8,17,18-tetraphenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene.

Molecular Properties

• Compound Name: 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(4-naphthalen-2-ylnaphthalen-1-yl)-7,8,17,18-tetraphenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene
• PubChem CID: 58131886
• Molecular Formula: C112H76N2
• Molecular Weight: 1449.85 g/mol
• Exact Mass: 1448.60
• IUPAC Name: 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(4-naphthalen-2-ylnaphthalen-1-yl)-7,8,17,18-tetraphenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4cc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccc(-c7ccc8ccccc8c7)c7ccccc67)c5cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccc(-c7ccc8ccccc8c7)c7ccccc67)c5cc34)cc21
• InChI: InChI=1S/C112H76N2/c1-111(2)97-47-27-25-43-85(97)87-55-53-79(63-99(87)111)105-91-65-95-104(114(109(73-35-13-7-14-36-73)107(95)71-31-9-5-10-32-71)102-60-58-82(84-42-22-24-46-90(84)102)78-52-50-70-30-18-20-40-76(70)62-78)68-94(91)106(80-54-56-88-86-44-26-28-48-98(86)112(3,4)100(88)64-80)92-66-96-103(67-93(92)105)113(110(74-37-15-8-16-38-74)108(96)72-33-11-6-12-34-72)101-59-57-81(83-41-21-23-45-89(83)101)77-51-49-69-29-17-19-39-75(69)61-77/h5-68H,1-4H3
• InChIKey: JUEBYBICIGFOLA-UHFFFAOYSA-N
• XLogP: 30.44
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1449.85
LogP ≤ 5	30.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(4-naphthalen-2-ylnaphthalen-1-yl)-7,8,17,18-tetraphenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene?

The IUPAC name of 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(4-naphthalen-2-ylnaphthalen-1-yl)-7,8,17,18-tetraphenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene (CID 58131886) is 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(4-naphthalen-2-ylnaphthalen-1-yl)-7,8,17,18-tetraphenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene.

What is the SMILES notation for 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(4-naphthalen-2-ylnaphthalen-1-yl)-7,8,17,18-tetraphenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene?

The canonical SMILES for 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(4-naphthalen-2-ylnaphthalen-1-yl)-7,8,17,18-tetraphenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene is CC1(C)c2ccccc2-c2ccc(-c3c4cc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccc(-c7ccc8ccccc8c7)c7ccccc67)c5cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccc(-c7ccc8ccccc8c7)c7ccccc67)c5cc34)cc21.

What is the InChIKey of 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(4-naphthalen-2-ylnaphthalen-1-yl)-7,8,17,18-tetraphenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene?

The InChIKey is JUEBYBICIGFOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H76N2/c1-111(2)97-47-27-25-43-85(97)87-55-53-79(63-99(87)111)105-91-65-95-104(114(109(73-35-13-7-14-36-73)107(95)71-31-9-5-10-32-71)102-60-58-82(84-42-22-24-46-90(84)102)78-52-50-70-30-18-20-40-76(70)62-78)68-94(91)106(80-54-56-88-86-44-26-28-48-98(86)112(3,4)100(88)64-80)92-66-96-103(67-93(92)105)113(110(74-37-15-8-16-38-74)108(96)72-33-11-6-12-34-72)101-59-57-81(83-41-21-23-45-89(83)101)77-51-49-69-29-17-19-39-75(69)61-77/h5-68H,1-4H3.

What are the key properties of 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(4-naphthalen-2-ylnaphthalen-1-yl)-7,8,17,18-tetraphenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene?

2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(4-naphthalen-2-ylnaphthalen-1-yl)-7,8,17,18-tetraphenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene has a molecular weight of 1449.85 g/mol, XLogP of 30.44, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(4-naphthalen-2-ylnaphthalen-1-yl)-7,8,17,18-tetraphenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene is sourced from PubChem (CID 58131886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).