11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene

C45H32 — CID 140724217

IUPAC11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3c4ccccc4c(-c4cccc(-c5ccccc5)c4)c4ccccc34)cccc21
InChIInChI=1S/C45H32/c1-45(2)40-25-13-24-38(44(40)39-27-31-16-6-7-17-32(31)28-41(39)45)43-36-22-10-8-20-34(36)42(35-21-9-11-23-37(35)43)33-19-12-18-30(26-33)29-14-4-3-5-15-29/h3-28H,1-2H3
InChIKeyXIMAXGGKHQNTBO-UHFFFAOYSA-N
MW572.75 g/mol
LogP12.45
Rot. Bonds3

About 11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene

11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene (PubChem CID 140724217) has the molecular formula C45H32 and a molecular weight of 572.75 g/mol. Its IUPAC name is 11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene.

Molecular Properties

Compound Name11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene
PubChem CID140724217
Molecular FormulaC45H32
Molecular Weight572.75 g/mol
Exact Mass572.25
IUPAC Name11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3c4ccccc4c(-c4cccc(-c5ccccc5)c4)c4ccccc34)cccc21
InChIInChI=1S/C45H32/c1-45(2)40-25-13-24-38(44(40)39-27-31-16-6-7-17-32(31)28-41(39)45)43-36-22-10-8-20-34(36)42(35-21-9-11-23-37(35)43)33-19-12-18-30(26-33)29-14-4-3-5-15-29/h3-28H,1-2H3
InChIKeyXIMAXGGKHQNTBO-UHFFFAOYSA-N
XLogP12.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 512.45
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-4-(10-phenylanthracen-9-yl)benzo[b]fluorene
CID 140724897
4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine
CID 176794242
2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine
CID 176794726
4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176793905
11,11-dimethyl-4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]benzo[b]fluorene;11,11-dimethyl-4-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]benzo[b]fluorene;11,11-dimethyl-4-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]benzo[b]fluorene
CID 158156117
4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine
CID 176794260
7,7-dimethyl-11-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 140724375
7,7-dimethyl-9-naphthalen-2-yl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 163838484
9-(9,9-dimethylfluoren-2-yl)-10-(3-phenylphenyl)anthracene
CID 58782801
2-[3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134272072
4-[10-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 121421279
2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine
CID 176793680

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene?
The IUPAC name of 11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene (CID 140724217) is 11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene.
What is the SMILES notation for 11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene?
The canonical SMILES for 11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene is CC1(C)c2cc3ccccc3cc2-c2c(-c3c4ccccc4c(-c4cccc(-c5ccccc5)c4)c4ccccc34)cccc21.
What is the InChIKey of 11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene?
The InChIKey is XIMAXGGKHQNTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32/c1-45(2)40-25-13-24-38(44(40)39-27-31-16-6-7-17-32(31)28-41(39)45)43-36-22-10-8-20-34(36)42(35-21-9-11-23-37(35)43)33-19-12-18-30(26-33)29-14-4-3-5-15-29/h3-28H,1-2H3.
What are the key properties of 11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene?
11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene has a molecular weight of 572.75 g/mol, XLogP of 12.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene is sourced from PubChem (CID 140724217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).