6-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-2-(4-pyridin-2-ylphenyl)benzo[h]quinoline

C54H42N2 — CID 121441172

IUPAC6-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-2-(4-pyridin-2-ylphenyl)benzo[h]quinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)nc4c3cc(-c3ccc5c(c3)C(C)(C)C3C=CC=CC53)c3ccccc34)cc21
InChIInChI=1S/C54H42N2/c1-53(2)46-17-9-7-14-38(46)40-26-24-35(29-48(40)53)43-31-45-44(36-25-27-41-39-15-8-10-18-47(39)54(3,4)49(41)30-36)32-51(56-52(45)42-16-6-5-13-37(42)43)34-22-20-33(21-23-34)50-19-11-12-28-55-50/h5-32,38,46H,1-4H3
InChIKeyLWARNTGSQNTTMI-UHFFFAOYSA-N
MW718.94 g/mol
LogP13.87
Rot. Bonds4

About 6-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-2-(4-pyridin-2-ylphenyl)benzo[h]quinoline

6-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-2-(4-pyridin-2-ylphenyl)benzo[h]quinoline (PubChem CID 121441172) has the molecular formula C54H42N2 and a molecular weight of 718.94 g/mol. Its IUPAC name is 6-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-2-(4-pyridin-2-ylphenyl)benzo[h]quinoline.

Molecular Properties

Compound Name6-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-2-(4-pyridin-2-ylphenyl)benzo[h]quinoline
PubChem CID121441172
Molecular FormulaC54H42N2
Molecular Weight718.94 g/mol
Exact Mass718.33
IUPAC Name6-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-2-(4-pyridin-2-ylphenyl)benzo[h]quinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)nc4c3cc(-c3ccc5c(c3)C(C)(C)C3C=CC=CC53)c3ccccc34)cc21
InChIInChI=1S/C54H42N2/c1-53(2)46-17-9-7-14-38(46)40-26-24-35(29-48(40)53)43-31-45-44(36-25-27-41-39-15-8-10-18-47(39)54(3,4)49(41)30-36)32-51(56-52(45)42-16-6-5-13-37(42)43)34-22-20-33(21-23-34)50-19-11-12-28-55-50/h5-32,38,46H,1-4H3
InChIKeyLWARNTGSQNTTMI-UHFFFAOYSA-N
XLogP13.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 513.87
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

4,6-bis(9,9-dimethylfluoren-2-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline
CID 70836389
5-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-16-(9,9-dimethylfluoren-2-yl)-8,13-dioxahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene
CID 70923500
2,4-dipyridin-2-yl-6-spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-yl-1,3,5-triazine
CID 123333479
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline
CID 70836427
5-[9-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)phenyl]-10-(9,9-dimethylfluoren-2-yl)-6-(10-methylphenazin-5-yl)anthracen-2-yl]-10-methylphenazine
CID 89111390
2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline
CID 70958731
2-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]pyridine
CID 153423317
2-N-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)phenyl]-6-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,10-dinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine
CID 89152127
2-[2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyridine
CID 58881047
2-[2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-3-pyridin-2-ylphenyl]pyridine
CID 58881166
2-[3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5-pyridin-2-ylphenyl]pyridine
CID 59195620
4-[8-[(8aR)-9,9-dimethyl-4b,8a-dihydrofluoren-2-yl]-5-(9,9-dimethylfluoren-2-yl)-3-phenylquinoxalin-2-yl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenylaniline
CID 89177130

Frequently Asked Questions

What is the IUPAC name of 6-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-2-(4-pyridin-2-ylphenyl)benzo[h]quinoline?
The IUPAC name of 6-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-2-(4-pyridin-2-ylphenyl)benzo[h]quinoline (CID 121441172) is 6-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-2-(4-pyridin-2-ylphenyl)benzo[h]quinoline.
What is the SMILES notation for 6-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-2-(4-pyridin-2-ylphenyl)benzo[h]quinoline?
The canonical SMILES for 6-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-2-(4-pyridin-2-ylphenyl)benzo[h]quinoline is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)nc4c3cc(-c3ccc5c(c3)C(C)(C)C3C=CC=CC53)c3ccccc34)cc21.
What is the InChIKey of 6-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-2-(4-pyridin-2-ylphenyl)benzo[h]quinoline?
The InChIKey is LWARNTGSQNTTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N2/c1-53(2)46-17-9-7-14-38(46)40-26-24-35(29-48(40)53)43-31-45-44(36-25-27-41-39-15-8-10-18-47(39)54(3,4)49(41)30-36)32-51(56-52(45)42-16-6-5-13-37(42)43)34-22-20-33(21-23-34)50-19-11-12-28-55-50/h5-32,38,46H,1-4H3.
What are the key properties of 6-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-2-(4-pyridin-2-ylphenyl)benzo[h]quinoline?
6-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-2-(4-pyridin-2-ylphenyl)benzo[h]quinoline has a molecular weight of 718.94 g/mol, XLogP of 13.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-2-(4-pyridin-2-ylphenyl)benzo[h]quinoline is sourced from PubChem (CID 121441172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).