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

C62H44N2 — CID 70836389

IUPAC4,6-bis(9,9-dimethylfluoren-2-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc(-c5ccc(-c6nc7ccccc7c7ccccc67)cc5)nc4c4ccccc34)cc21
InChIInChI=1S/C62H44N2/c1-61(2)53-22-12-9-17-43(53)45-31-29-39(33-55(45)61)50-35-52-51(40-30-32-46-44-18-10-13-23-54(44)62(3,4)56(46)34-40)36-58(64-60(52)49-21-8-6-16-42(49)50)37-25-27-38(28-26-37)59-48-20-7-5-15-41(48)47-19-11-14-24-57(47)63-59/h5-36H,1-4H3
InChIKeyFTYPWQGRTOTOPK-UHFFFAOYSA-N
MW817.05 g/mol
LogP16.37
Rot. Bonds4

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

4,6-bis(9,9-dimethylfluoren-2-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline (PubChem CID 70836389) has the molecular formula C62H44N2 and a molecular weight of 817.05 g/mol. Its IUPAC name is 4,6-bis(9,9-dimethylfluoren-2-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline.

Molecular Properties

Compound Name4,6-bis(9,9-dimethylfluoren-2-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline
PubChem CID70836389
Molecular FormulaC62H44N2
Molecular Weight817.05 g/mol
Exact Mass816.35
IUPAC Name4,6-bis(9,9-dimethylfluoren-2-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc(-c5ccc(-c6nc7ccccc7c7ccccc67)cc5)nc4c4ccccc34)cc21
InChIInChI=1S/C62H44N2/c1-61(2)53-22-12-9-17-43(53)45-31-29-39(33-55(45)61)50-35-52-51(40-30-32-46-44-18-10-13-23-54(44)62(3,4)56(46)34-40)36-58(64-60(52)49-21-8-6-16-42(49)50)37-25-27-38(28-26-37)59-48-20-7-5-15-41(48)47-19-11-14-24-57(47)63-59/h5-36H,1-4H3
InChIKeyFTYPWQGRTOTOPK-UHFFFAOYSA-N
XLogP16.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.05
LogP ≤ 516.37
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

2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline
CID 70958731
4,6-dinaphthalen-2-yl-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline
CID 70958804
10,10-dimethyl-14-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129122755
4,6-di(phenanthren-9-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline
CID 89137327
4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2,6-diphenylpyridine
CID 130355500
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline
CID 70836427
2,4-bis(9,9-dimethylfluoren-2-yl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[h]quinoline;2,4-bis(9,9-dimethylfluoren-2-yl)-6-[4-(2,4,5-triphenylimidazol-1-yl)phenyl]benzo[h]quinoline
CID 158083972
6-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenanthridine
CID 121337153
2-[4-[2,6-bis(9,9-dimethylfluoren-2-yl)benzo[h]quinolin-4-yl]phenyl]-1,3-benzoxazole;2-[4-[2,6-bis(9,9-dimethylfluoren-2-yl)benzo[h]quinolin-4-yl]phenyl]phenanthro[9,10-d][1,3]oxazole
CID 161460289
2,6-dinaphthalen-1-yl-4-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline
CID 70958772
4-(9,9-dimethylfluoren-2-yl)quinazolin-2-amine
CID 146421035
3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
CID 176622537

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(9,9-dimethylfluoren-2-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline?
The IUPAC name of 4,6-bis(9,9-dimethylfluoren-2-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline (CID 70836389) is 4,6-bis(9,9-dimethylfluoren-2-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline.
What is the SMILES notation for 4,6-bis(9,9-dimethylfluoren-2-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline?
The canonical SMILES for 4,6-bis(9,9-dimethylfluoren-2-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline is CC1(C)c2ccccc2-c2ccc(-c3cc4c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc(-c5ccc(-c6nc7ccccc7c7ccccc67)cc5)nc4c4ccccc34)cc21.
What is the InChIKey of 4,6-bis(9,9-dimethylfluoren-2-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline?
The InChIKey is FTYPWQGRTOTOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44N2/c1-61(2)53-22-12-9-17-43(53)45-31-29-39(33-55(45)61)50-35-52-51(40-30-32-46-44-18-10-13-23-54(44)62(3,4)56(46)34-40)36-58(64-60(52)49-21-8-6-16-42(49)50)37-25-27-38(28-26-37)59-48-20-7-5-15-41(48)47-19-11-14-24-57(47)63-59/h5-36H,1-4H3.
What are the key properties of 4,6-bis(9,9-dimethylfluoren-2-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline?
4,6-bis(9,9-dimethylfluoren-2-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline has a molecular weight of 817.05 g/mol, XLogP of 16.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(9,9-dimethylfluoren-2-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline is sourced from PubChem (CID 70836389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).