10,10,12,12-tetramethyl-11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]indeno[2,1-b]fluorene

C54H40 — CID 161253003

About 10,10,12,12-tetramethyl-11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]indeno[2,1-b]fluorene

10,10,12,12-tetramethyl-11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]indeno[2,1-b]fluorene (PubChem CID 161253003) has the molecular formula C54H40 and a molecular weight of 688.91 g/mol. Its IUPAC name is 10,10,12,12-tetramethyl-11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]indeno[2,1-b]fluorene.

Molecular Properties

• Compound Name: 10,10,12,12-tetramethyl-11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]indeno[2,1-b]fluorene
• PubChem CID: 161253003
• Molecular Formula: C54H40
• Molecular Weight: 688.91 g/mol
• Exact Mass: 688.31
• IUPAC Name: 10,10,12,12-tetramethyl-11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]indeno[2,1-b]fluorene
• SMILES: CC1(C)c2ccccc2-c2cc3c(c(-c4cccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)c4)c21)C(C)(C)c1ccccc1-3
• InChI: InChI=1S/C54H40/c1-53(2)46-29-13-11-22-37(46)44-32-45-38-23-12-14-30-47(38)54(3,4)52(45)49(51(44)53)35-20-15-19-34(31-35)48-40-24-7-9-26-42(40)50(43-27-10-8-25-41(43)48)39-28-16-18-33-17-5-6-21-36(33)39/h5-32H,1-4H3
• InChIKey: FMRQLRCJBKLALU-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.91
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,10,12,12-tetramethyl-11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]indeno[2,1-b]fluorene?

The IUPAC name of 10,10,12,12-tetramethyl-11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]indeno[2,1-b]fluorene (CID 161253003) is 10,10,12,12-tetramethyl-11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]indeno[2,1-b]fluorene.

What is the SMILES notation for 10,10,12,12-tetramethyl-11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]indeno[2,1-b]fluorene?

The canonical SMILES for 10,10,12,12-tetramethyl-11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]indeno[2,1-b]fluorene is CC1(C)c2ccccc2-c2cc3c(c(-c4cccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)c4)c21)C(C)(C)c1ccccc1-3.

What is the InChIKey of 10,10,12,12-tetramethyl-11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]indeno[2,1-b]fluorene?

The InChIKey is FMRQLRCJBKLALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40/c1-53(2)46-29-13-11-22-37(46)44-32-45-38-23-12-14-30-47(38)54(3,4)52(45)49(51(44)53)35-20-15-19-34(31-35)48-40-24-7-9-26-42(40)50(43-27-10-8-25-41(43)48)39-28-16-18-33-17-5-6-21-36(33)39/h5-32H,1-4H3.

What are the key properties of 10,10,12,12-tetramethyl-11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]indeno[2,1-b]fluorene?

10,10,12,12-tetramethyl-11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]indeno[2,1-b]fluorene has a molecular weight of 688.91 g/mol, XLogP of 14.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10,12,12-tetramethyl-11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]indeno[2,1-b]fluorene is sourced from PubChem (CID 161253003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).