11,11-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]benzo[a]fluorene

C53H36 — CID 163596374

IUPAC11,11-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]benzo[a]fluorene
SMILESCC1(C)c2cc(-c3cc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c4ccccc4c3)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C53H36/c1-53(2)49-32-35(27-28-41(49)47-29-26-34-15-4-8-20-40(34)52(47)53)37-30-36-16-5-7-19-39(36)48(31-37)51-45-23-11-9-21-43(45)50(44-22-10-12-24-46(44)51)42-25-13-17-33-14-3-6-18-38(33)42/h3-32H,1-2H3
InChIKeyMJBWXTPPXMZVGR-UHFFFAOYSA-N
MW672.87 g/mol
LogP14.76
Rot. Bonds3

About 11,11-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]benzo[a]fluorene

11,11-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]benzo[a]fluorene (PubChem CID 163596374) has the molecular formula C53H36 and a molecular weight of 672.87 g/mol. Its IUPAC name is 11,11-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]benzo[a]fluorene.

Molecular Properties

Compound Name11,11-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]benzo[a]fluorene
PubChem CID163596374
Molecular FormulaC53H36
Molecular Weight672.87 g/mol
Exact Mass672.28
IUPAC Name11,11-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]benzo[a]fluorene
SMILESCC1(C)c2cc(-c3cc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c4ccccc4c3)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C53H36/c1-53(2)49-32-35(27-28-41(49)47-29-26-34-15-4-8-20-40(34)52(47)53)37-30-36-16-5-7-19-39(36)48(31-37)51-45-23-11-9-21-43(45)50(44-22-10-12-24-46(44)51)42-25-13-17-33-14-3-6-18-38(33)42/h3-32H,1-2H3
InChIKeyMJBWXTPPXMZVGR-UHFFFAOYSA-N
XLogP14.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

11,11-dimethyl-9-naphthalen-2-ylbenzo[a]fluorene
CID 144938907
11,11-dimethyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]fluorene
CID 144583230
11,11-dimethyl-9-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]benzo[a]fluorene
CID 163947957
11,11-dimethyl-2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzo[b]fluorene;11,11-dimethyl-3-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzo[b]fluorene;11,11-dimethyl-8-[3-(10-phenylanthracen-9-yl)phenyl]benzo[a]fluorene
CID 159897883
9,10-bis(9,9-dimethylfluoren-2-yl)anthracene;9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-2-ylanthracene;9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-1-ylanthracene;9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-1-ylanthracene;11,11-dimethyl-9-(10-phenylanthracen-9-yl)benzo[a]fluorene
CID 160962902
11,11-dimethyl-8-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]fluorene;11,11-dimethyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]fluorene
CID 163751276
11,11-dimethyl-2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzo[b]fluorene;11,11-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzo[b]fluorene;11,11-dimethyl-9-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[a]fluorene;11,11-dimethyl-9-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[a]fluorene;11,11-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]benzo[b]fluorene;11,11-dimethyl-2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
CID 159357464
11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene
CID 58194555
8-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-11,11-dimethylbenzo[a]fluorene
CID 140724296
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-(10-naphthalen-1-ylanthracen-9-yl)anthracene
CID 20822239
3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene
CID 159143785
11,11-dimethyl-9-(10-phenanthren-1-ylanthracen-9-yl)benzo[a]fluorene;3-(10-phenanthren-1-ylanthracen-9-yl)fluoranthene;8-(10-phenanthren-1-ylanthracen-9-yl)fluoranthene
CID 159708205

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]benzo[a]fluorene?
The IUPAC name of 11,11-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]benzo[a]fluorene (CID 163596374) is 11,11-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]benzo[a]fluorene.
What is the SMILES notation for 11,11-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]benzo[a]fluorene?
The canonical SMILES for 11,11-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]benzo[a]fluorene is CC1(C)c2cc(-c3cc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c4ccccc4c3)ccc2-c2ccc3ccccc3c21.
What is the InChIKey of 11,11-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]benzo[a]fluorene?
The InChIKey is MJBWXTPPXMZVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36/c1-53(2)49-32-35(27-28-41(49)47-29-26-34-15-4-8-20-40(34)52(47)53)37-30-36-16-5-7-19-39(36)48(31-37)51-45-23-11-9-21-43(45)50(44-22-10-12-24-46(44)51)42-25-13-17-33-14-3-6-18-38(33)42/h3-32H,1-2H3.
What are the key properties of 11,11-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]benzo[a]fluorene?
11,11-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]benzo[a]fluorene has a molecular weight of 672.87 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 11,11-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]benzo[a]fluorene is sourced from PubChem (CID 163596374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).