2-methyl-4'-[10-(4-methylphenyl)anthracen-9-yl]spiro[1H-cyclopenta[a]indene-4,9'-fluorene]

C46H32 — CID 140713342

IUPAC2-methyl-4'-[10-(4-methylphenyl)anthracen-9-yl]spiro[1H-cyclopenta[a]indene-4,9'-fluorene]
SMILESCC1=CC2=C(C1)c1ccccc1C21c2ccccc2-c2c(-c3c4ccccc4c(-c4ccc(C)cc4)c4ccccc34)cccc21
InChIInChI=1S/C46H32/c1-28-22-24-30(25-23-28)43-32-13-3-5-15-34(32)44(35-16-6-4-14-33(35)43)37-18-11-21-41-45(37)36-17-8-10-20-40(36)46(41)39-19-9-7-12-31(39)38-26-29(2)27-42(38)46/h3-25,27H,26H2,1-2H3
InChIKeyAQKVGCGSBAQQHF-UHFFFAOYSA-N
MW584.76 g/mol
LogP12.07
Rot. Bonds2

About 2-methyl-4'-[10-(4-methylphenyl)anthracen-9-yl]spiro[1H-cyclopenta[a]indene-4,9'-fluorene]

2-methyl-4'-[10-(4-methylphenyl)anthracen-9-yl]spiro[1H-cyclopenta[a]indene-4,9'-fluorene] (PubChem CID 140713342) has the molecular formula C46H32 and a molecular weight of 584.76 g/mol. Its IUPAC name is 2-methyl-4'-[10-(4-methylphenyl)anthracen-9-yl]spiro[1H-cyclopenta[a]indene-4,9'-fluorene].

Molecular Properties

Compound Name2-methyl-4'-[10-(4-methylphenyl)anthracen-9-yl]spiro[1H-cyclopenta[a]indene-4,9'-fluorene]
PubChem CID140713342
Molecular FormulaC46H32
Molecular Weight584.76 g/mol
Exact Mass584.25
IUPAC Name2-methyl-4'-[10-(4-methylphenyl)anthracen-9-yl]spiro[1H-cyclopenta[a]indene-4,9'-fluorene]
SMILESCC1=CC2=C(C1)c1ccccc1C21c2ccccc2-c2c(-c3c4ccccc4c(-c4ccc(C)cc4)c4ccccc34)cccc21
InChIInChI=1S/C46H32/c1-28-22-24-30(25-23-28)43-32-13-3-5-15-34(32)44(35-16-6-4-14-33(35)43)37-18-11-21-41-45(37)36-17-8-10-20-40(36)46(41)39-19-9-7-12-31(39)38-26-29(2)27-42(38)46/h3-25,27H,26H2,1-2H3
InChIKeyAQKVGCGSBAQQHF-UHFFFAOYSA-N
XLogP12.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 512.07
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4'-[10-(4-methylphenyl)anthracen-9-yl]spiro[1H-cyclopenta[a]indene-4,9'-fluorene]?
The IUPAC name of 2-methyl-4'-[10-(4-methylphenyl)anthracen-9-yl]spiro[1H-cyclopenta[a]indene-4,9'-fluorene] (CID 140713342) is 2-methyl-4'-[10-(4-methylphenyl)anthracen-9-yl]spiro[1H-cyclopenta[a]indene-4,9'-fluorene].
What is the SMILES notation for 2-methyl-4'-[10-(4-methylphenyl)anthracen-9-yl]spiro[1H-cyclopenta[a]indene-4,9'-fluorene]?
The canonical SMILES for 2-methyl-4'-[10-(4-methylphenyl)anthracen-9-yl]spiro[1H-cyclopenta[a]indene-4,9'-fluorene] is CC1=CC2=C(C1)c1ccccc1C21c2ccccc2-c2c(-c3c4ccccc4c(-c4ccc(C)cc4)c4ccccc34)cccc21.
What is the InChIKey of 2-methyl-4'-[10-(4-methylphenyl)anthracen-9-yl]spiro[1H-cyclopenta[a]indene-4,9'-fluorene]?
The InChIKey is AQKVGCGSBAQQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32/c1-28-22-24-30(25-23-28)43-32-13-3-5-15-34(32)44(35-16-6-4-14-33(35)43)37-18-11-21-41-45(37)36-17-8-10-20-40(36)46(41)39-19-9-7-12-31(39)38-26-29(2)27-42(38)46/h3-25,27H,26H2,1-2H3.
What are the key properties of 2-methyl-4'-[10-(4-methylphenyl)anthracen-9-yl]spiro[1H-cyclopenta[a]indene-4,9'-fluorene]?
2-methyl-4'-[10-(4-methylphenyl)anthracen-9-yl]spiro[1H-cyclopenta[a]indene-4,9'-fluorene] has a molecular weight of 584.76 g/mol, XLogP of 12.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4'-[10-(4-methylphenyl)anthracen-9-yl]spiro[1H-cyclopenta[a]indene-4,9'-fluorene] is sourced from PubChem (CID 140713342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).