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

5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-15-methyl-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 122492692) has the molecular formula C54H35N3 and a molecular weight of 725.90 g/mol. Its IUPAC name is 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-15-methyl-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	5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-15-methyl-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	122492692
Molecular Formula	C54H35N3
Molecular Weight	725.90 g/mol
Exact Mass	725.28
IUPAC Name	5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-15-methyl-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	Cc1nc2cccc3c2n1-c1ccc(-c2ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c2)cc1N3c1ccccc1
InChI	InChI=1S/C54H35N3/c1-34-55-48-20-11-21-50-54(48)56(34)49-29-27-40(33-51(49)57(50)43-16-3-2-4-17-43)39-26-28-46-47(32-39)53(42-25-23-36-13-6-8-15-38(36)31-42)45-19-10-9-18-44(45)52(46)41-24-22-35-12-5-7-14-37(35)30-41/h2-33H,1H3
InChIKey	YSMPADUOMGDZMU-UHFFFAOYSA-N
XLogP	14.73
TPSA	21.06 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.90
LogP ≤ 5	14.73
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 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-15-methyl-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 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-15-methyl-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 122492692) is 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-15-methyl-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 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-15-methyl-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 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-15-methyl-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 Cc1nc2cccc3c2n1-c1ccc(-c2ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c2)cc1N3c1ccccc1.

What is the InChIKey of 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-15-methyl-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 YSMPADUOMGDZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3/c1-34-55-48-20-11-21-50-54(48)56(34)49-29-27-40(33-51(49)57(50)43-16-3-2-4-17-43)39-26-28-46-47(32-39)53(42-25-23-36-13-6-8-15-38(36)31-42)45-19-10-9-18-44(45)52(46)41-24-22-35-12-5-7-14-37(35)30-41/h2-33H,1H3.

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

5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-15-methyl-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 725.90 g/mol, XLogP of 14.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-15-methyl-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 122492692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).