2,12-bis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetraphenyl-6,16-di(pyren-1-yl)-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

C104H68N2 — CID 58131786

About 2,12-bis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetraphenyl-6,16-di(pyren-1-yl)-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)-7,8,17,18-tetraphenyl-6,16-di(pyren-1-yl)-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 58131786) has the molecular formula C104H68N2 and a molecular weight of 1345.70 g/mol. Its IUPAC name is 2,12-bis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetraphenyl-6,16-di(pyren-1-yl)-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)-7,8,17,18-tetraphenyl-6,16-di(pyren-1-yl)-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: 58131786
• Molecular Formula: C104H68N2
• Molecular Weight: 1345.70 g/mol
• Exact Mass: 1344.54
• IUPAC Name: 2,12-bis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetraphenyl-6,16-di(pyren-1-yl)-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(-c6ccc7ccc8cccc9ccc6c7c89)c5cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccc7ccc8cccc9ccc6c7c89)c5cc34)cc21
• InChI: InChI=1S/C104H68N2/c1-103(2)85-37-19-17-35-73(85)75-49-45-71(55-87(75)103)95-79-57-83-92(106(101(69-27-13-7-14-28-69)99(83)61-23-9-5-10-24-61)90-54-48-68-42-40-64-32-22-34-66-44-52-78(90)98(68)94(64)66)60-82(79)96(72-46-50-76-74-36-18-20-38-86(74)104(3,4)88(76)56-72)80-58-84-91(59-81(80)95)105(102(70-29-15-8-16-30-70)100(84)62-25-11-6-12-26-62)89-53-47-67-41-39-63-31-21-33-65-43-51-77(89)97(67)93(63)65/h5-60H,1-4H3
• InChIKey: WCDPMMRWTKFZIM-UHFFFAOYSA-N
• XLogP: 28.29
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1345.70
LogP ≤ 5	28.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,12-bis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetraphenyl-6,16-di(pyren-1-yl)-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)-7,8,17,18-tetraphenyl-6,16-di(pyren-1-yl)-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 58131786) is 2,12-bis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetraphenyl-6,16-di(pyren-1-yl)-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)-7,8,17,18-tetraphenyl-6,16-di(pyren-1-yl)-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)-7,8,17,18-tetraphenyl-6,16-di(pyren-1-yl)-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(-c6ccc7ccc8cccc9ccc6c7c89)c5cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccc7ccc8cccc9ccc6c7c89)c5cc34)cc21.

What is the InChIKey of 2,12-bis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetraphenyl-6,16-di(pyren-1-yl)-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 WCDPMMRWTKFZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H68N2/c1-103(2)85-37-19-17-35-73(85)75-49-45-71(55-87(75)103)95-79-57-83-92(106(101(69-27-13-7-14-28-69)99(83)61-23-9-5-10-24-61)90-54-48-68-42-40-64-32-22-34-66-44-52-78(90)98(68)94(64)66)60-82(79)96(72-46-50-76-74-36-18-20-38-86(74)104(3,4)88(76)56-72)80-58-84-91(59-81(80)95)105(102(70-29-15-8-16-30-70)100(84)62-25-11-6-12-26-62)89-53-47-67-41-39-63-31-21-33-65-43-51-77(89)97(67)93(63)65/h5-60H,1-4H3.

What are the key properties of 2,12-bis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetraphenyl-6,16-di(pyren-1-yl)-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)-7,8,17,18-tetraphenyl-6,16-di(pyren-1-yl)-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 1345.70 g/mol, XLogP of 28.29, 8 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)-7,8,17,18-tetraphenyl-6,16-di(pyren-1-yl)-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 58131786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).