2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine

C67H46N2 — CID 176794726

IUPAC2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3c4ccccc4c(-c4cccc(-c5nc(-c6ccccc6-c6ccccc6)cc(-c6ccccc6-c6ccccc6)n5)c4)c4ccccc34)cccc21
InChIInChI=1S/C67H46N2/c1-67(2)59-38-20-37-57(65(59)58-40-45-25-9-10-26-46(45)41-60(58)67)64-55-35-17-15-33-53(55)63(54-34-16-18-36-56(54)64)47-27-19-28-48(39-47)66-68-61(51-31-13-11-29-49(51)43-21-5-3-6-22-43)42-62(69-66)52-32-14-12-30-50(52)44-23-7-4-8-24-44/h3-42H,1-2H3
InChIKeyMZWIXAMGVBCDTA-UHFFFAOYSA-N
MW879.12 g/mol
LogP17.91
Rot. Bonds7

About 2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine

2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine (PubChem CID 176794726) has the molecular formula C67H46N2 and a molecular weight of 879.12 g/mol. Its IUPAC name is 2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine
PubChem CID176794726
Molecular FormulaC67H46N2
Molecular Weight879.12 g/mol
Exact Mass878.37
IUPAC Name2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3c4ccccc4c(-c4cccc(-c5nc(-c6ccccc6-c6ccccc6)cc(-c6ccccc6-c6ccccc6)n5)c4)c4ccccc34)cccc21
InChIInChI=1S/C67H46N2/c1-67(2)59-38-20-37-57(65(59)58-40-45-25-9-10-26-46(45)41-60(58)67)64-55-35-17-15-33-53(55)63(54-34-16-18-36-56(54)64)47-27-19-28-48(39-47)66-68-61(51-31-13-11-29-49(51)43-21-5-3-6-22-43)42-62(69-66)52-32-14-12-30-50(52)44-23-7-4-8-24-44/h3-42H,1-2H3
InChIKeyMZWIXAMGVBCDTA-UHFFFAOYSA-N
XLogP17.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.12
LogP ≤ 517.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine
CID 176794242
4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 176794007
4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2,6-diphenylpyrimidine
CID 176794260
11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene
CID 140724217
11,11-dimethyl-4-(10-phenylanthracen-9-yl)benzo[b]fluorene
CID 140724897
4-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine
CID 176795039
2-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-dinaphthalen-1-ylpyrimidine
CID 176793430
4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176793905
2-[3-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)pyrimidine
CID 176793605
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenylpyrimidine
CID 176795302
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine
CID 176793790
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 176794513

Frequently Asked Questions

What is the IUPAC name of 2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine?
The IUPAC name of 2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine (CID 176794726) is 2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine.
What is the SMILES notation for 2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine?
The canonical SMILES for 2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3c4ccccc4c(-c4cccc(-c5nc(-c6ccccc6-c6ccccc6)cc(-c6ccccc6-c6ccccc6)n5)c4)c4ccccc34)cccc21.
What is the InChIKey of 2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine?
The InChIKey is MZWIXAMGVBCDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46N2/c1-67(2)59-38-20-37-57(65(59)58-40-45-25-9-10-26-46(45)41-60(58)67)64-55-35-17-15-33-53(55)63(54-34-16-18-36-56(54)64)47-27-19-28-48(39-47)66-68-61(51-31-13-11-29-49(51)43-21-5-3-6-22-43)42-62(69-66)52-32-14-12-30-50(52)44-23-7-4-8-24-44/h3-42H,1-2H3.
What are the key properties of 2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine?
2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine has a molecular weight of 879.12 g/mol, XLogP of 17.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-4,6-bis(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 176794726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).