9-[4,5-bis(10-ethyl-9,9-dimethylacridin-1-yl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

C66H53N3 — CID 155333510

IUPAC9-[4,5-bis(10-ethyl-9,9-dimethylacridin-1-yl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
SMILESCCN1c2ccccc2C(C)(C)c2c(-c3cccc4c(-c5ccc6c7ccccc7n7c8ccccc8c5c67)c5cccc(-c6cccc7c6C(C)(C)c6ccccc6N7CC)c5cc34)cccc21
InChIInChI=1S/C66H53N3/c1-7-67-56-33-15-11-29-52(56)65(3,4)62-45(27-19-35-58(62)67)40-23-17-25-43-50(40)39-51-41(46-28-20-36-59-63(46)66(5,6)53-30-12-16-34-57(53)68(59)8-2)24-18-26-44(51)60(43)49-38-37-47-42-21-9-13-31-54(42)69-55-32-14-10-22-48(55)61(49)64(47)69/h9-39H,7-8H2,1-6H3
InChIKeyHVLVMVUPPJHUDH-UHFFFAOYSA-N
MW888.17 g/mol
LogP17.74
Rot. Bonds5

About 9-[4,5-bis(10-ethyl-9,9-dimethylacridin-1-yl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

9-[4,5-bis(10-ethyl-9,9-dimethylacridin-1-yl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (PubChem CID 155333510) has the molecular formula C66H53N3 and a molecular weight of 888.17 g/mol. Its IUPAC name is 9-[4,5-bis(10-ethyl-9,9-dimethylacridin-1-yl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

Molecular Properties

Compound Name9-[4,5-bis(10-ethyl-9,9-dimethylacridin-1-yl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
PubChem CID155333510
Molecular FormulaC66H53N3
Molecular Weight888.17 g/mol
Exact Mass887.42
IUPAC Name9-[4,5-bis(10-ethyl-9,9-dimethylacridin-1-yl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
SMILESCCN1c2ccccc2C(C)(C)c2c(-c3cccc4c(-c5ccc6c7ccccc7n7c8ccccc8c5c67)c5cccc(-c6cccc7c6C(C)(C)c6ccccc6N7CC)c5cc34)cccc21
InChIInChI=1S/C66H53N3/c1-7-67-56-33-15-11-29-52(56)65(3,4)62-45(27-19-35-58(62)67)40-23-17-25-43-50(40)39-51-41(46-28-20-36-59-63(46)66(5,6)53-30-12-16-34-57(53)68(59)8-2)24-18-26-44(51)60(43)49-38-37-47-42-21-9-13-31-54(42)69-55-32-14-10-22-48(55)61(49)64(47)69/h9-39H,7-8H2,1-6H3
InChIKeyHVLVMVUPPJHUDH-UHFFFAOYSA-N
XLogP17.74
TPSA10.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.17
LogP ≤ 517.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-[4,5-bis(10-ethyl-9,9-dimethylacridin-1-yl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4,5-bis(10-ethyl-9,9-dimethylacridin-1-yl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The IUPAC name of 9-[4,5-bis(10-ethyl-9,9-dimethylacridin-1-yl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (CID 155333510) is 9-[4,5-bis(10-ethyl-9,9-dimethylacridin-1-yl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.
What is the SMILES notation for 9-[4,5-bis(10-ethyl-9,9-dimethylacridin-1-yl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The canonical SMILES for 9-[4,5-bis(10-ethyl-9,9-dimethylacridin-1-yl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is CCN1c2ccccc2C(C)(C)c2c(-c3cccc4c(-c5ccc6c7ccccc7n7c8ccccc8c5c67)c5cccc(-c6cccc7c6C(C)(C)c6ccccc6N7CC)c5cc34)cccc21.
What is the InChIKey of 9-[4,5-bis(10-ethyl-9,9-dimethylacridin-1-yl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The InChIKey is HVLVMVUPPJHUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H53N3/c1-7-67-56-33-15-11-29-52(56)65(3,4)62-45(27-19-35-58(62)67)40-23-17-25-43-50(40)39-51-41(46-28-20-36-59-63(46)66(5,6)53-30-12-16-34-57(53)68(59)8-2)24-18-26-44(51)60(43)49-38-37-47-42-21-9-13-31-54(42)69-55-32-14-10-22-48(55)61(49)64(47)69/h9-39H,7-8H2,1-6H3.
What are the key properties of 9-[4,5-bis(10-ethyl-9,9-dimethylacridin-1-yl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
9-[4,5-bis(10-ethyl-9,9-dimethylacridin-1-yl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene has a molecular weight of 888.17 g/mol, XLogP of 17.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4,5-bis(10-ethyl-9,9-dimethylacridin-1-yl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 155333510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).