4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

About 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (PubChem CID 122492969) has the molecular formula C55H37N3 and a molecular weight of 739.92 g/mol. Its IUPAC name is 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.

Molecular Properties

Compound Name	4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
PubChem CID	122492969
Molecular Formula	C55H37N3
Molecular Weight	739.92 g/mol
Exact Mass	739.30
IUPAC Name	4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
SMILES	CCc1nc2cccc3c2n1-c1cc(-c2ccc4c(-c5cccc6ccccc56)c5ccccc5c(-c5cccc6ccccc56)c4c2)ccc1N3c1ccccc1
InChI	InChI=1S/C55H37N3/c1-2-52-56-48-27-14-28-50-55(48)58(52)51-34-38(30-32-49(51)57(50)39-19-4-3-5-20-39)37-29-31-46-47(33-37)54(43-26-13-18-36-16-7-9-22-41(36)43)45-24-11-10-23-44(45)53(46)42-25-12-17-35-15-6-8-21-40(35)42/h3-34H,2H2,1H3
InChIKey	ZELWPIOKSODKII-UHFFFAOYSA-N
XLogP	14.98
TPSA	21.06 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The IUPAC name of 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (CID 122492969) is 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.

What is the SMILES notation for 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The canonical SMILES for 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is CCc1nc2cccc3c2n1-c1cc(-c2ccc4c(-c5cccc6ccccc56)c5ccccc5c(-c5cccc6ccccc56)c4c2)ccc1N3c1ccccc1.

What is the InChIKey of 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The InChIKey is ZELWPIOKSODKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3/c1-2-52-56-48-27-14-28-50-55(48)58(52)51-34-38(30-32-49(51)57(50)39-19-4-3-5-20-39)37-29-31-46-47(33-37)54(43-26-13-18-36-16-7-9-22-41(36)43)45-24-11-10-23-44(45)53(46)42-25-12-17-35-15-6-8-21-40(35)42/h3-34H,2H2,1H3.

What are the key properties of 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene has a molecular weight of 739.92 g/mol, XLogP of 14.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is sourced from PubChem (CID 122492969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).