2,6,12,16-tetrakis(9,9-dimethylfluoren-2-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

C102H76N2 — CID 58131898

IUPAC2,6,12,16-tetrakis(9,9-dimethylfluoren-2-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
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4cc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c5cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c5cc34)cc21
InChIInChI=1S/C102H76N2/c1-99(2)83-41-25-21-37-69(83)73-49-45-65(53-87(73)99)93-77-57-81-92(104(97(63-33-17-11-18-34-63)95(81)61-29-13-9-14-30-61)68-48-52-76-72-40-24-28-44-86(72)102(7,8)90(76)56-68)60-80(77)94(66-46-50-74-70-38-22-26-42-84(70)100(3,4)88(74)54-66)78-58-82-91(59-79(78)93)103(98(64-35-19-12-20-36-64)96(82)62-31-15-10-16-32-62)67-47-51-75-71-39-23-27-43-85(71)101(5,6)89(75)55-67/h9-60H,1-8H3
InChIKeyGEFFISFPUZLYKO-UHFFFAOYSA-N
MW1329.74 g/mol
LogP27.11
Rot. Bonds8

About 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-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

2,6,12,16-tetrakis(9,9-dimethylfluoren-2-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 58131898) has the molecular formula C102H76N2 and a molecular weight of 1329.74 g/mol. Its IUPAC name is 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-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 Name2,6,12,16-tetrakis(9,9-dimethylfluoren-2-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 CID58131898
Molecular FormulaC102H76N2
Molecular Weight1329.74 g/mol
Exact Mass1328.60
IUPAC Name2,6,12,16-tetrakis(9,9-dimethylfluoren-2-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
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4cc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c5cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c5cc34)cc21
InChIInChI=1S/C102H76N2/c1-99(2)83-41-25-21-37-69(83)73-49-45-65(53-87(73)99)93-77-57-81-92(104(97(63-33-17-11-18-34-63)95(81)61-29-13-9-14-30-61)68-48-52-76-72-40-24-28-44-86(72)102(7,8)90(76)56-68)60-80(77)94(66-46-50-74-70-38-22-26-42-84(70)100(3,4)88(74)54-66)78-58-82-91(59-79(78)93)103(98(64-35-19-12-20-36-64)96(82)62-31-15-10-16-32-62)67-47-51-75-71-39-23-27-43-85(71)101(5,6)89(75)55-67/h9-60H,1-8H3
InChIKeyGEFFISFPUZLYKO-UHFFFAOYSA-N
XLogP27.11
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001329.74
LogP ≤ 527.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-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 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-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 58131898) is 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-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 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-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 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-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(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c5cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c5cc34)cc21.
What is the InChIKey of 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-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 GEFFISFPUZLYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H76N2/c1-99(2)83-41-25-21-37-69(83)73-49-45-65(53-87(73)99)93-77-57-81-92(104(97(63-33-17-11-18-34-63)95(81)61-29-13-9-14-30-61)68-48-52-76-72-40-24-28-44-86(72)102(7,8)90(76)56-68)60-80(77)94(66-46-50-74-70-38-22-26-42-84(70)100(3,4)88(74)54-66)78-58-82-91(59-79(78)93)103(98(64-35-19-12-20-36-64)96(82)62-31-15-10-16-32-62)67-47-51-75-71-39-23-27-43-85(71)101(5,6)89(75)55-67/h9-60H,1-8H3.
What are the key properties of 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-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?
2,6,12,16-tetrakis(9,9-dimethylfluoren-2-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 1329.74 g/mol, XLogP of 27.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-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 58131898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).