1-(9,10-ditert-butylanthracen-2-yl)-2,5-diphenylpyrrole;2-methyl-9,10-dinaphthalen-2-ylanthracene

C73H61N — CID 158133992

About 1-(9,10-ditert-butylanthracen-2-yl)-2,5-diphenylpyrrole;2-methyl-9,10-dinaphthalen-2-ylanthracene

1-(9,10-ditert-butylanthracen-2-yl)-2,5-diphenylpyrrole;2-methyl-9,10-dinaphthalen-2-ylanthracene (PubChem CID 158133992) has the molecular formula C73H61N and a molecular weight of 952.30 g/mol. Its IUPAC name is 1-(9,10-ditert-butylanthracen-2-yl)-2,5-diphenylpyrrole;2-methyl-9,10-dinaphthalen-2-ylanthracene.

Molecular Properties

• Compound Name: 1-(9,10-ditert-butylanthracen-2-yl)-2,5-diphenylpyrrole;2-methyl-9,10-dinaphthalen-2-ylanthracene
• PubChem CID: 158133992
• Molecular Formula: C73H61N
• Molecular Weight: 952.30 g/mol
• Exact Mass: 951.48
• IUPAC Name: 1-(9,10-ditert-butylanthracen-2-yl)-2,5-diphenylpyrrole;2-methyl-9,10-dinaphthalen-2-ylanthracene
• SMILES: CC(C)(C)c1c2ccccc2c(C(C)(C)C)c2cc(-n3c(-c4ccccc4)ccc3-c3ccccc3)ccc12.Cc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1
• InChI: InChI=1S/C38H37N.C35H24/c1-37(2,3)35-29-19-13-14-20-30(29)36(38(4,5)6)32-25-28(21-22-31(32)35)39-33(26-15-9-7-10-16-26)23-24-34(39)27-17-11-8-12-18-27;1-23-14-19-32-33(20-23)35(29-18-16-25-9-3-5-11-27(25)22-29)31-13-7-6-12-30(31)34(32)28-17-15-24-8-2-4-10-26(24)21-28/h7-25H,1-6H3;2-22H,1H3
• InChIKey: FTCVRFSDCVRYBV-UHFFFAOYSA-N
• XLogP: 20.65
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.30
LogP ≤ 5	20.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(9,10-ditert-butylanthracen-2-yl)-2,5-diphenylpyrrole;2-methyl-9,10-dinaphthalen-2-ylanthracene?

The IUPAC name of 1-(9,10-ditert-butylanthracen-2-yl)-2,5-diphenylpyrrole;2-methyl-9,10-dinaphthalen-2-ylanthracene (CID 158133992) is 1-(9,10-ditert-butylanthracen-2-yl)-2,5-diphenylpyrrole;2-methyl-9,10-dinaphthalen-2-ylanthracene.

What is the SMILES notation for 1-(9,10-ditert-butylanthracen-2-yl)-2,5-diphenylpyrrole;2-methyl-9,10-dinaphthalen-2-ylanthracene?

The canonical SMILES for 1-(9,10-ditert-butylanthracen-2-yl)-2,5-diphenylpyrrole;2-methyl-9,10-dinaphthalen-2-ylanthracene is CC(C)(C)c1c2ccccc2c(C(C)(C)C)c2cc(-n3c(-c4ccccc4)ccc3-c3ccccc3)ccc12.Cc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.

What is the InChIKey of 1-(9,10-ditert-butylanthracen-2-yl)-2,5-diphenylpyrrole;2-methyl-9,10-dinaphthalen-2-ylanthracene?

The InChIKey is FTCVRFSDCVRYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N.C35H24/c1-37(2,3)35-29-19-13-14-20-30(29)36(38(4,5)6)32-25-28(21-22-31(32)35)39-33(26-15-9-7-10-16-26)23-24-34(39)27-17-11-8-12-18-27;1-23-14-19-32-33(20-23)35(29-18-16-25-9-3-5-11-27(25)22-29)31-13-7-6-12-30(31)34(32)28-17-15-24-8-2-4-10-26(24)21-28/h7-25H,1-6H3;2-22H,1H3.

What are the key properties of 1-(9,10-ditert-butylanthracen-2-yl)-2,5-diphenylpyrrole;2-methyl-9,10-dinaphthalen-2-ylanthracene?

1-(9,10-ditert-butylanthracen-2-yl)-2,5-diphenylpyrrole;2-methyl-9,10-dinaphthalen-2-ylanthracene has a molecular weight of 952.30 g/mol, XLogP of 20.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(9,10-ditert-butylanthracen-2-yl)-2,5-diphenylpyrrole;2-methyl-9,10-dinaphthalen-2-ylanthracene is sourced from PubChem (CID 158133992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).