2,6,12,16-tetrakis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene

C82H68N2 — CID 58131873

IUPAC2,6,12,16-tetrakis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
SMILESCc1c(C)n(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2cc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(C)c(C)n(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c5cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3cc12
InChIInChI=1S/C82H68N2/c1-45-47(3)83(51-31-35-59-55-23-15-19-27-69(55)81(9,10)73(59)39-51)75-43-65-63(41-61(45)75)77(49-29-33-57-53-21-13-17-25-67(53)79(5,6)71(57)37-49)66-44-76-62(42-64(66)78(65)50-30-34-58-54-22-14-18-26-68(54)80(7,8)72(58)38-50)46(2)48(4)84(76)52-32-36-60-56-24-16-20-28-70(56)82(11,12)74(60)40-52/h13-44H,1-12H3
InChIKeyLQIQNWHXLISOOD-UHFFFAOYSA-N
MW1081.46 g/mol
LogP21.67
Rot. Bonds4

About 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene

2,6,12,16-tetrakis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene (PubChem CID 58131873) has the molecular formula C82H68N2 and a molecular weight of 1081.46 g/mol. Its IUPAC name is 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene.

Molecular Properties

Compound Name2,6,12,16-tetrakis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
PubChem CID58131873
Molecular FormulaC82H68N2
Molecular Weight1081.46 g/mol
Exact Mass1080.54
IUPAC Name2,6,12,16-tetrakis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
SMILESCc1c(C)n(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2cc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(C)c(C)n(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c5cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3cc12
InChIInChI=1S/C82H68N2/c1-45-47(3)83(51-31-35-59-55-23-15-19-27-69(55)81(9,10)73(59)39-51)75-43-65-63(41-61(45)75)77(49-29-33-57-53-21-13-17-25-67(53)79(5,6)71(57)37-49)66-44-76-62(42-64(66)78(65)50-30-34-58-54-22-14-18-26-68(54)80(7,8)72(58)38-50)46(2)48(4)84(76)52-32-36-60-56-24-16-20-28-70(56)82(11,12)74(60)40-52/h13-44H,1-12H3
InChIKeyLQIQNWHXLISOOD-UHFFFAOYSA-N
XLogP21.67
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.46
LogP ≤ 521.67
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-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-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-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?
The IUPAC name of 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene (CID 58131873) is 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene.
What is the SMILES notation for 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?
The canonical SMILES for 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene is Cc1c(C)n(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2cc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(C)c(C)n(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c5cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3cc12.
What is the InChIKey of 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?
The InChIKey is LQIQNWHXLISOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H68N2/c1-45-47(3)83(51-31-35-59-55-23-15-19-27-69(55)81(9,10)73(59)39-51)75-43-65-63(41-61(45)75)77(49-29-33-57-53-21-13-17-25-67(53)79(5,6)71(57)37-49)66-44-76-62(42-64(66)78(65)50-30-34-58-54-22-14-18-26-68(54)80(7,8)72(58)38-50)46(2)48(4)84(76)52-32-36-60-56-24-16-20-28-70(56)82(11,12)74(60)40-52/h13-44H,1-12H3.
What are the key properties of 2,6,12,16-tetrakis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?
2,6,12,16-tetrakis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene has a molecular weight of 1081.46 g/mol, XLogP of 21.67, 4 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-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene is sourced from PubChem (CID 58131873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).