10-(1-adamantyl)-9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-ylanthracene

C49H42 — CID 59194868

IUPAC10-(1-adamantyl)-9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-ylanthracene
SMILESCC1(C)c2ccccc2-c2c(-c3c4ccccc4c(C45CC6CC(CC(C6)C4)C5)c4ccc(-c5cccc6ccccc56)cc34)cccc21
InChIInChI=1S/C49H42/c1-48(2)43-19-8-7-16-40(43)46-41(18-10-20-44(46)48)45-37-14-5-6-15-38(37)47(49-27-30-23-31(28-49)25-32(24-30)29-49)39-22-21-34(26-42(39)45)36-17-9-12-33-11-3-4-13-35(33)36/h3-22,26,30-32H,23-25,27-29H2,1-2H3
InChIKeyFZKARJBXRIMYRK-UHFFFAOYSA-N
MW630.88 g/mol
LogP13.25
Rot. Bonds3

About 10-(1-adamantyl)-9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-ylanthracene

10-(1-adamantyl)-9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-ylanthracene (PubChem CID 59194868) has the molecular formula C49H42 and a molecular weight of 630.88 g/mol. Its IUPAC name is 10-(1-adamantyl)-9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-ylanthracene.

Molecular Properties

Compound Name10-(1-adamantyl)-9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-ylanthracene
PubChem CID59194868
Molecular FormulaC49H42
Molecular Weight630.88 g/mol
Exact Mass630.33
IUPAC Name10-(1-adamantyl)-9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-ylanthracene
SMILESCC1(C)c2ccccc2-c2c(-c3c4ccccc4c(C45CC6CC(CC(C6)C4)C5)c4ccc(-c5cccc6ccccc56)cc34)cccc21
InChIInChI=1S/C49H42/c1-48(2)43-19-8-7-16-40(43)46-41(18-10-20-44(46)48)45-37-14-5-6-15-38(37)47(49-27-30-23-31(28-49)25-32(24-30)29-49)39-22-21-34(26-42(39)45)36-17-9-12-33-11-3-4-13-35(33)36/h3-22,26,30-32H,23-25,27-29H2,1-2H3
InChIKeyFZKARJBXRIMYRK-UHFFFAOYSA-N
XLogP13.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.88
LogP ≤ 513.25
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

9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-yl-10-(2-naphthalen-2-ylphenyl)anthracene
CID 59194727
2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethylfluoren-4-yl)-10-(3-naphthalen-1-ylphenyl)anthracene
CID 59196314
2'-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]spiro[cyclohexane-1,9'-fluorene]
CID 59195931
9,9,21,21-tetramethyl-6-naphthalen-1-ylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaene
CID 171743014
3-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-9,9,10-trimethylacridine
CID 59196517
2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole
CID 59194788
1-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-3,4-dihydro-2H-quinoline
CID 59195882
9-(9,9-dimethylfluoren-4-yl)-2-methyl-10-(6-naphthalen-1-ylnaphthalen-2-yl)anthracene;9-(9,9-dimethylfluoren-4-yl)-2-methyl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 158036486
9-(9,9-dimethylfluoren-4-yl)-10-(2-naphthalen-2-ylphenyl)-2-phenylanthracene
CID 59196370
4-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-7,7-dimethylbenzo[c]fluorene
CID 159232925
9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-2-yl-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene
CID 59196441
7,7-dimethyl-5-[2-naphthalen-1-yl-10-(3-phenylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 91082381

Frequently Asked Questions

What is the IUPAC name of 10-(1-adamantyl)-9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-ylanthracene?
The IUPAC name of 10-(1-adamantyl)-9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-ylanthracene (CID 59194868) is 10-(1-adamantyl)-9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-ylanthracene.
What is the SMILES notation for 10-(1-adamantyl)-9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-ylanthracene?
The canonical SMILES for 10-(1-adamantyl)-9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-ylanthracene is CC1(C)c2ccccc2-c2c(-c3c4ccccc4c(C45CC6CC(CC(C6)C4)C5)c4ccc(-c5cccc6ccccc56)cc34)cccc21.
What is the InChIKey of 10-(1-adamantyl)-9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-ylanthracene?
The InChIKey is FZKARJBXRIMYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42/c1-48(2)43-19-8-7-16-40(43)46-41(18-10-20-44(46)48)45-37-14-5-6-15-38(37)47(49-27-30-23-31(28-49)25-32(24-30)29-49)39-22-21-34(26-42(39)45)36-17-9-12-33-11-3-4-13-35(33)36/h3-22,26,30-32H,23-25,27-29H2,1-2H3.
What are the key properties of 10-(1-adamantyl)-9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-ylanthracene?
10-(1-adamantyl)-9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-ylanthracene has a molecular weight of 630.88 g/mol, XLogP of 13.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-adamantyl)-9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-ylanthracene is sourced from PubChem (CID 59194868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).