8,8,15-trimethyl-10-(10-phenylanthracen-9-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

C37H28N2 — CID 122427001

About 8,8,15-trimethyl-10-(10-phenylanthracen-9-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

8,8,15-trimethyl-10-(10-phenylanthracen-9-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (PubChem CID 122427001) has the molecular formula C37H28N2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 8,8,15-trimethyl-10-(10-phenylanthracen-9-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

Molecular Properties

• Compound Name: 8,8,15-trimethyl-10-(10-phenylanthracen-9-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• PubChem CID: 122427001
• Molecular Formula: C37H28N2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.23
• IUPAC Name: 8,8,15-trimethyl-10-(10-phenylanthracen-9-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• SMILES: Cc1nc2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3c2n1-c1ccccc1C3(C)C
• InChI: InChI=1S/C37H28N2/c1-23-38-31-22-21-29(35-36(31)39(23)32-20-12-11-19-30(32)37(35,2)3)34-27-17-9-7-15-25(27)33(24-13-5-4-6-14-24)26-16-8-10-18-28(26)34/h4-22H,1-3H3
• InChIKey: LUOYDTWNMCUEDF-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,8,15-trimethyl-10-(10-phenylanthracen-9-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The IUPAC name of 8,8,15-trimethyl-10-(10-phenylanthracen-9-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (CID 122427001) is 8,8,15-trimethyl-10-(10-phenylanthracen-9-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

What is the SMILES notation for 8,8,15-trimethyl-10-(10-phenylanthracen-9-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The canonical SMILES for 8,8,15-trimethyl-10-(10-phenylanthracen-9-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is Cc1nc2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3c2n1-c1ccccc1C3(C)C.

What is the InChIKey of 8,8,15-trimethyl-10-(10-phenylanthracen-9-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The InChIKey is LUOYDTWNMCUEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N2/c1-23-38-31-22-21-29(35-36(31)39(23)32-20-12-11-19-30(32)37(35,2)3)34-27-17-9-7-15-25(27)33(24-13-5-4-6-14-24)26-16-8-10-18-28(26)34/h4-22H,1-3H3.

What are the key properties of 8,8,15-trimethyl-10-(10-phenylanthracen-9-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

8,8,15-trimethyl-10-(10-phenylanthracen-9-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene has a molecular weight of 500.65 g/mol, XLogP of 9.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8,15-trimethyl-10-(10-phenylanthracen-9-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is sourced from PubChem (CID 122427001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).