11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene

C47H32 — CID 58194555

IUPAC11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4ccc5ccc6ccccc6c5c4)c4ccccc34)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C47H32/c1-47(2)43-28-33(24-25-36(43)41-26-23-30-12-4-6-14-35(30)46(41)47)45-39-17-9-7-15-37(39)44(38-16-8-10-18-40(38)45)32-22-21-31-20-19-29-11-3-5-13-34(29)42(31)27-32/h3-28H,1-2H3
InChIKeyXCLLXZVPLWCMIH-UHFFFAOYSA-N
MW596.77 g/mol
LogP13.09
Rot. Bonds2

About 11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene

11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene (PubChem CID 58194555) has the molecular formula C47H32 and a molecular weight of 596.77 g/mol. Its IUPAC name is 11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene.

Molecular Properties

Compound Name11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene
PubChem CID58194555
Molecular FormulaC47H32
Molecular Weight596.77 g/mol
Exact Mass596.25
IUPAC Name11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4ccc5ccc6ccccc6c5c4)c4ccccc34)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C47H32/c1-47(2)43-28-33(24-25-36(43)41-26-23-30-12-4-6-14-35(30)46(41)47)45-39-17-9-7-15-37(39)44(38-16-8-10-18-40(38)45)32-22-21-31-20-19-29-11-3-5-13-34(29)42(31)27-32/h3-28H,1-2H3
InChIKeyXCLLXZVPLWCMIH-UHFFFAOYSA-N
XLogP13.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

11,11-dimethyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]fluorene
CID 144583230
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene
CID 122425798
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzofuran
CID 122425764
8-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-11,11-dimethylbenzo[a]fluorene
CID 140724296
11,11-dimethyl-8-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene;7,7-dimethyl-10-(10-phenanthren-3-ylanthracen-9-yl)benzo[c]fluorene
CID 158385348
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-9-naphthalen-2-ylbenzo[a]fluorene
CID 144938907
11,11-dimethyl-9-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]benzo[a]fluorene
CID 163947957
10-[3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-11,11-dimethylbenzo[a]fluorene
CID 140724174
9-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)-2-naphthalen-2-ylanthracen-9-yl]-11,11-dimethylbenzo[a]fluorene;2-[10-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-naphthalen-2-ylanthracen-9-yl]-11,11-dimethylbenzo[b]fluorene;9-[10-(7,7-dimethylbenzo[g]fluoren-9-yl)-2-naphthalen-2-ylanthracen-9-yl]-7,7-dimethylbenzo[c]fluorene;9-(9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11-dimethylbenzo[a]fluorene
CID 158851609
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
3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene
CID 140942184

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene?
The IUPAC name of 11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene (CID 58194555) is 11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene.
What is the SMILES notation for 11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene?
The canonical SMILES for 11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene is CC1(C)c2cc(-c3c4ccccc4c(-c4ccc5ccc6ccccc6c5c4)c4ccccc34)ccc2-c2ccc3ccccc3c21.
What is the InChIKey of 11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene?
The InChIKey is XCLLXZVPLWCMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32/c1-47(2)43-28-33(24-25-36(43)41-26-23-30-12-4-6-14-35(30)46(41)47)45-39-17-9-7-15-37(39)44(38-16-8-10-18-40(38)45)32-22-21-31-20-19-29-11-3-5-13-34(29)42(31)27-32/h3-28H,1-2H3.
What are the key properties of 11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene?
11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene has a molecular weight of 596.77 g/mol, XLogP of 13.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene is sourced from PubChem (CID 58194555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).