4-[10-(4-phenylphenyl)anthracen-9-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene

C48H30N2 — CID 138553326

IUPAC4-[10-(4-phenylphenyl)anthracen-9-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4ncc5c(n4)-c4ccccc4-c4ccccc4-c4ccccc4-5)c4ccccc34)cc2)cc1
InChIInChI=1S/C48H30N2/c1-2-14-31(15-3-1)32-26-28-33(29-27-32)45-39-21-9-11-23-41(39)46(42-24-12-10-22-40(42)45)48-49-30-44-38-20-7-6-18-36(38)34-16-4-5-17-35(34)37-19-8-13-25-43(37)47(44)50-48/h1-30H/b36-34-,37-35-,44-38-,47-43+
InChIKeyJLXOBRIUMUDBLZ-FIPNECOYSA-N
MW634.78 g/mol
LogP12.77
Rot. Bonds3

About 4-[10-(4-phenylphenyl)anthracen-9-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene

4-[10-(4-phenylphenyl)anthracen-9-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene (PubChem CID 138553326) has the molecular formula C48H30N2 and a molecular weight of 634.78 g/mol. Its IUPAC name is 4-[10-(4-phenylphenyl)anthracen-9-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name4-[10-(4-phenylphenyl)anthracen-9-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
PubChem CID138553326
Molecular FormulaC48H30N2
Molecular Weight634.78 g/mol
Exact Mass634.24
IUPAC Name4-[10-(4-phenylphenyl)anthracen-9-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4ncc5c(n4)-c4ccccc4-c4ccccc4-c4ccccc4-5)c4ccccc34)cc2)cc1
InChIInChI=1S/C48H30N2/c1-2-14-31(15-3-1)32-26-28-33(29-27-32)45-39-21-9-11-23-41(39)46(42-24-12-10-22-40(42)45)48-49-30-44-38-20-7-6-18-36(38)34-16-4-5-17-35(34)37-19-8-13-25-43(37)47(44)50-48/h1-30H/b36-34-,37-35-,44-38-,47-43+
InChIKeyJLXOBRIUMUDBLZ-FIPNECOYSA-N
XLogP12.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[10-(4-phenylphenyl)anthracen-9-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene with MolForge

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Related Compounds

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CID 162774199
2-[9,10-bis(4-phenylphenyl)anthracen-2-yl]-5-phenylpyrimidine
CID 90361810
4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
CID 58731980
5,12-bis[4-(4-phenylphenyl)phenyl]tetracene
CID 140754623
9-[2-(4-phenylphenyl)phenyl]-10-[4-(4-phenylphenyl)phenyl]anthracene
CID 144568797
2,4-diphenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine
CID 58454367
2-naphthalen-1-yl-4-phenyl-6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3,5-triazine
CID 146890499
9-phenyl-10-[10-[4-(2-phenylphenyl)phenyl]anthracen-9-yl]anthracene
CID 140825339
2-phenyl-4-(4-phenylphenyl)-6-[10-[2-(4-phenylphenyl)phenyl]anthracen-9-yl]-1,3,5-triazine
CID 153302047
2-naphthalen-1-yl-6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]pyridine
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CID 143224896

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-phenylphenyl)anthracen-9-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
The IUPAC name of 4-[10-(4-phenylphenyl)anthracen-9-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene (CID 138553326) is 4-[10-(4-phenylphenyl)anthracen-9-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene.
What is the SMILES notation for 4-[10-(4-phenylphenyl)anthracen-9-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
The canonical SMILES for 4-[10-(4-phenylphenyl)anthracen-9-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene is c1ccc(-c2ccc(-c3c4ccccc4c(-c4ncc5c(n4)-c4ccccc4-c4ccccc4-c4ccccc4-5)c4ccccc34)cc2)cc1.
What is the InChIKey of 4-[10-(4-phenylphenyl)anthracen-9-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
The InChIKey is JLXOBRIUMUDBLZ-FIPNECOYSA-N. The full InChI is InChI=1S/C48H30N2/c1-2-14-31(15-3-1)32-26-28-33(29-27-32)45-39-21-9-11-23-41(39)46(42-24-12-10-22-40(42)45)48-49-30-44-38-20-7-6-18-36(38)34-16-4-5-17-35(34)37-19-8-13-25-43(37)47(44)50-48/h1-30H/b36-34-,37-35-,44-38-,47-43+.
What are the key properties of 4-[10-(4-phenylphenyl)anthracen-9-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
4-[10-(4-phenylphenyl)anthracen-9-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene has a molecular weight of 634.78 g/mol, XLogP of 12.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4-phenylphenyl)anthracen-9-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene is sourced from PubChem (CID 138553326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).