2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline

C54H40N2 — CID 70836427

IUPAC2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5ccc(-c6cccnc6)cc5)c5ccccc5c4n3)cc21
InChIInChI=1S/C54H40N2/c1-53(2)47-17-9-7-14-39(47)41-25-23-35(28-49(41)53)45-31-51(36-24-26-42-40-15-8-10-18-48(40)54(3,4)50(42)29-36)56-52-43-16-6-5-13-38(43)44(30-46(45)52)34-21-19-33(20-22-34)37-12-11-27-55-32-37/h5-32H,1-4H3
InChIKeyHUANJRMBRHRIOJ-UHFFFAOYSA-N
MW716.93 g/mol
LogP14.06
Rot. Bonds4

About 2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline

2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline (PubChem CID 70836427) has the molecular formula C54H40N2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline.

Molecular Properties

Compound Name2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline
PubChem CID70836427
Molecular FormulaC54H40N2
Molecular Weight716.93 g/mol
Exact Mass716.32
IUPAC Name2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5ccc(-c6cccnc6)cc5)c5ccccc5c4n3)cc21
InChIInChI=1S/C54H40N2/c1-53(2)47-17-9-7-14-39(47)41-25-23-35(28-49(41)53)45-31-51(36-24-26-42-40-15-8-10-18-48(40)54(3,4)50(42)29-36)56-52-43-16-6-5-13-38(43)44(30-46(45)52)34-21-19-33(20-22-34)37-12-11-27-55-32-37/h5-32H,1-4H3
InChIKeyHUANJRMBRHRIOJ-UHFFFAOYSA-N
XLogP14.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[6-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]phenyl]pyridine
CID 171760889
3-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 155105175
2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline
CID 70958731
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632435
4,6-diphenyl-2-(4-pyridin-3-ylphenyl)benzo[h]quinoline;4,6-diphenyl-2-(4-pyridin-4-ylphenyl)benzo[h]quinoline
CID 159526499
4,6-bis(9,9-dimethylfluoren-2-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline
CID 70836389
2-[4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168779041
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 146632536
5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole
CID 118631088
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263667
2-(9,9-dimethylfluoren-4-yl)-4,6-bis(4-pyridin-3-ylphenyl)pyrimidine
CID 126543598
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264348

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline?
The IUPAC name of 2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline (CID 70836427) is 2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline.
What is the SMILES notation for 2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline?
The canonical SMILES for 2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5ccc(-c6cccnc6)cc5)c5ccccc5c4n3)cc21.
What is the InChIKey of 2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline?
The InChIKey is HUANJRMBRHRIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2/c1-53(2)47-17-9-7-14-39(47)41-25-23-35(28-49(41)53)45-31-51(36-24-26-42-40-15-8-10-18-48(40)54(3,4)50(42)29-36)56-52-43-16-6-5-13-38(43)44(30-46(45)52)34-21-19-33(20-22-34)37-12-11-27-55-32-37/h5-32H,1-4H3.
What are the key properties of 2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline?
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline has a molecular weight of 716.93 g/mol, XLogP of 14.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline is sourced from PubChem (CID 70836427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).