4-[10-(11,11-dimethylbenzo[a]fluoren-7-yl)anthracen-9-yl]benzo[a]anthracene;11,11-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)benzo[a]fluorene;11,11-dimethyl-7-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene

C141H96 — CID 159899062

About 4-[10-(11,11-dimethylbenzo[a]fluoren-7-yl)anthracen-9-yl]benzo[a]anthracene;11,11-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)benzo[a]fluorene;11,11-dimethyl-7-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene

4-[10-(11,11-dimethylbenzo[a]fluoren-7-yl)anthracen-9-yl]benzo[a]anthracene;11,11-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)benzo[a]fluorene;11,11-dimethyl-7-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene (PubChem CID 159899062) has the molecular formula C141H96 and a molecular weight of 1790.32 g/mol. Its IUPAC name is 4-[10-(11,11-dimethylbenzo[a]fluoren-7-yl)anthracen-9-yl]benzo[a]anthracene;11,11-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)benzo[a]fluorene;11,11-dimethyl-7-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene.

Molecular Properties

• Compound Name: 4-[10-(11,11-dimethylbenzo[a]fluoren-7-yl)anthracen-9-yl]benzo[a]anthracene;11,11-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)benzo[a]fluorene;11,11-dimethyl-7-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene
• PubChem CID: 159899062
• Molecular Formula: C141H96
• Molecular Weight: 1790.32 g/mol
• Exact Mass: 1788.75
• IUPAC Name: 4-[10-(11,11-dimethylbenzo[a]fluoren-7-yl)anthracen-9-yl]benzo[a]anthracene;11,11-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)benzo[a]fluorene;11,11-dimethyl-7-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene
• SMILES: CC1(C)c2cccc(-c3c4ccccc4c(-c4ccc5ccc6ccccc6c5c4)c4ccccc34)c2-c2ccc3ccccc3c21.CC1(C)c2cccc(-c3c4ccccc4c(-c4cccc5c4ccc4cc6ccccc6cc45)c4ccccc34)c2-c2ccc3ccccc3c21.CC1(C)c2cccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)c2-c2ccc3ccccc3c21
• InChI: InChI=1S/C51H34.C47H32.C43H30/c1-51(2)46-24-12-23-43(49(46)44-28-25-31-13-5-6-16-35(31)50(44)51)48-41-19-9-7-17-39(41)47(40-18-8-10-20-42(40)48)38-22-11-21-36-37(38)27-26-34-29-32-14-3-4-15-33(32)30-45(34)36;1-47(2)42-21-11-20-39(45(42)40-27-26-30-13-4-6-15-34(30)46(40)47)44-37-18-9-7-16-35(37)43(36-17-8-10-19-38(36)44)32-25-24-31-23-22-29-12-3-5-14-33(29)41(31)28-32;1-43(2)38-24-12-23-36(41(38)37-26-25-28-14-4-6-17-30(28)42(37)43)40-34-20-9-7-18-32(34)39(33-19-8-10-21-35(33)40)31-22-11-15-27-13-3-5-16-29(27)31/h3-30H,1-2H3;3-28H,1-2H3;3-26H,1-2H3
• InChIKey: NVSIEDZGNPINKO-UHFFFAOYSA-N
• XLogP: 39.28
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1790.32
LogP ≤ 5	39.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10-(11,11-dimethylbenzo[a]fluoren-7-yl)anthracen-9-yl]benzo[a]anthracene;11,11-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)benzo[a]fluorene;11,11-dimethyl-7-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene?

The IUPAC name of 4-[10-(11,11-dimethylbenzo[a]fluoren-7-yl)anthracen-9-yl]benzo[a]anthracene;11,11-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)benzo[a]fluorene;11,11-dimethyl-7-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene (CID 159899062) is 4-[10-(11,11-dimethylbenzo[a]fluoren-7-yl)anthracen-9-yl]benzo[a]anthracene;11,11-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)benzo[a]fluorene;11,11-dimethyl-7-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene.

What is the SMILES notation for 4-[10-(11,11-dimethylbenzo[a]fluoren-7-yl)anthracen-9-yl]benzo[a]anthracene;11,11-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)benzo[a]fluorene;11,11-dimethyl-7-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene?

The canonical SMILES for 4-[10-(11,11-dimethylbenzo[a]fluoren-7-yl)anthracen-9-yl]benzo[a]anthracene;11,11-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)benzo[a]fluorene;11,11-dimethyl-7-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene is CC1(C)c2cccc(-c3c4ccccc4c(-c4ccc5ccc6ccccc6c5c4)c4ccccc34)c2-c2ccc3ccccc3c21.CC1(C)c2cccc(-c3c4ccccc4c(-c4cccc5c4ccc4cc6ccccc6cc45)c4ccccc34)c2-c2ccc3ccccc3c21.CC1(C)c2cccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)c2-c2ccc3ccccc3c21.

What is the InChIKey of 4-[10-(11,11-dimethylbenzo[a]fluoren-7-yl)anthracen-9-yl]benzo[a]anthracene;11,11-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)benzo[a]fluorene;11,11-dimethyl-7-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene?

The InChIKey is NVSIEDZGNPINKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34.C47H32.C43H30/c1-51(2)46-24-12-23-43(49(46)44-28-25-31-13-5-6-16-35(31)50(44)51)48-41-19-9-7-17-39(41)47(40-18-8-10-20-42(40)48)38-22-11-21-36-37(38)27-26-34-29-32-14-3-4-15-33(32)30-45(34)36;1-47(2)42-21-11-20-39(45(42)40-27-26-30-13-4-6-15-34(30)46(40)47)44-37-18-9-7-16-35(37)43(36-17-8-10-19-38(36)44)32-25-24-31-23-22-29-12-3-5-14-33(29)41(31)28-32;1-43(2)38-24-12-23-36(41(38)37-26-25-28-14-4-6-17-30(28)42(37)43)40-34-20-9-7-18-32(34)39(33-19-8-10-21-35(33)40)31-22-11-15-27-13-3-5-16-29(27)31/h3-30H,1-2H3;3-28H,1-2H3;3-26H,1-2H3.

What are the key properties of 4-[10-(11,11-dimethylbenzo[a]fluoren-7-yl)anthracen-9-yl]benzo[a]anthracene;11,11-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)benzo[a]fluorene;11,11-dimethyl-7-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene?

4-[10-(11,11-dimethylbenzo[a]fluoren-7-yl)anthracen-9-yl]benzo[a]anthracene;11,11-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)benzo[a]fluorene;11,11-dimethyl-7-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene has a molecular weight of 1790.32 g/mol, XLogP of 39.28, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(11,11-dimethylbenzo[a]fluoren-7-yl)anthracen-9-yl]benzo[a]anthracene;11,11-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)benzo[a]fluorene;11,11-dimethyl-7-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene is sourced from PubChem (CID 159899062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).