8,8-dimethyl-22-phenyl-18-(3-triphenylen-2-ylphenyl)-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene

C53H39N — CID 129208332

IUPAC8,8-dimethyl-22-phenyl-18-(3-triphenylen-2-ylphenyl)-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene
SMILESCC1(C)c2ccccc2-c2c3c(n(-c4ccccc4)c2-c2ccccc21)C=CC(c1cccc(-c2ccc4c5ccccc5c5ccccc5c4c2)c1)C3
InChIInChI=1S/C53H39N/c1-53(2)48-25-12-10-23-44(48)51-47-33-37(28-30-50(47)54(38-17-4-3-5-18-38)52(51)45-24-11-13-26-49(45)53)35-16-14-15-34(31-35)36-27-29-43-41-21-7-6-19-39(41)40-20-8-9-22-42(40)46(43)32-36/h3-32,37H,33H2,1-2H3
InChIKeyKCIWGUUDSLDKDS-UHFFFAOYSA-N
MW689.90 g/mol
LogP13.93
Rot. Bonds3

About 8,8-dimethyl-22-phenyl-18-(3-triphenylen-2-ylphenyl)-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene

8,8-dimethyl-22-phenyl-18-(3-triphenylen-2-ylphenyl)-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene (PubChem CID 129208332) has the molecular formula C53H39N and a molecular weight of 689.90 g/mol. Its IUPAC name is 8,8-dimethyl-22-phenyl-18-(3-triphenylen-2-ylphenyl)-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene.

Molecular Properties

Compound Name8,8-dimethyl-22-phenyl-18-(3-triphenylen-2-ylphenyl)-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene
PubChem CID129208332
Molecular FormulaC53H39N
Molecular Weight689.90 g/mol
Exact Mass689.31
IUPAC Name8,8-dimethyl-22-phenyl-18-(3-triphenylen-2-ylphenyl)-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene
SMILESCC1(C)c2ccccc2-c2c3c(n(-c4ccccc4)c2-c2ccccc21)C=CC(c1cccc(-c2ccc4c5ccccc5c5ccccc5c4c2)c1)C3
InChIInChI=1S/C53H39N/c1-53(2)48-25-12-10-23-44(48)51-47-33-37(28-30-50(47)54(38-17-4-3-5-18-38)52(51)45-24-11-13-26-49(45)53)35-16-14-15-34(31-35)36-27-29-43-41-21-7-6-19-39(41)40-20-8-9-22-42(40)46(43)32-36/h3-32,37H,33H2,1-2H3
InChIKeyKCIWGUUDSLDKDS-UHFFFAOYSA-N
XLogP13.93
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.90
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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28,28-dimethyl-32-(3-triphenylen-2-ylphenyl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene
CID 122527979
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3-[9-[3,5-bis(3-fluorophenyl)phenyl]-3,4-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 163674925
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2-[3-(14,14-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-9-phenylcarbazole
CID 130265499
3-[4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)phenyl]-6,9-diphenylcarbazole
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10,10-dimethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]anthracen-9-one
CID 88888409
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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-22-phenyl-18-(3-triphenylen-2-ylphenyl)-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene?
The IUPAC name of 8,8-dimethyl-22-phenyl-18-(3-triphenylen-2-ylphenyl)-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene (CID 129208332) is 8,8-dimethyl-22-phenyl-18-(3-triphenylen-2-ylphenyl)-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene.
What is the SMILES notation for 8,8-dimethyl-22-phenyl-18-(3-triphenylen-2-ylphenyl)-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene?
The canonical SMILES for 8,8-dimethyl-22-phenyl-18-(3-triphenylen-2-ylphenyl)-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene is CC1(C)c2ccccc2-c2c3c(n(-c4ccccc4)c2-c2ccccc21)C=CC(c1cccc(-c2ccc4c5ccccc5c5ccccc5c4c2)c1)C3.
What is the InChIKey of 8,8-dimethyl-22-phenyl-18-(3-triphenylen-2-ylphenyl)-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene?
The InChIKey is KCIWGUUDSLDKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N/c1-53(2)48-25-12-10-23-44(48)51-47-33-37(28-30-50(47)54(38-17-4-3-5-18-38)52(51)45-24-11-13-26-49(45)53)35-16-14-15-34(31-35)36-27-29-43-41-21-7-6-19-39(41)40-20-8-9-22-42(40)46(43)32-36/h3-32,37H,33H2,1-2H3.
What are the key properties of 8,8-dimethyl-22-phenyl-18-(3-triphenylen-2-ylphenyl)-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene?
8,8-dimethyl-22-phenyl-18-(3-triphenylen-2-ylphenyl)-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene has a molecular weight of 689.90 g/mol, XLogP of 13.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-22-phenyl-18-(3-triphenylen-2-ylphenyl)-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene is sourced from PubChem (CID 129208332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).