9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole

C69H44N2 — CID 155333547

IUPAC9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole
SMILESCn1c2ccccc2c2ccc(-c3cccc4c(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccc7ccccc7c65)c5cccc(-c6ccc7c8ccccc8n(C)c7c6)c5cc34)cc21
InChIInChI=1S/C69H44N2/c1-70-62-30-11-7-19-48(62)50-35-33-42(38-64(50)70)44-22-13-24-52-57(44)40-58-45(43-34-36-51-49-20-8-12-31-63(49)71(2)65(51)39-43)23-14-25-53(58)66(52)56-26-15-29-61-67(56)55-21-6-10-28-60(55)69(61)59-27-9-5-18-47(59)54-37-32-41-16-3-4-17-46(41)68(54)69/h3-40H,1-2H3
InChIKeyZEHHYTNGFUOSCG-UHFFFAOYSA-N
MW901.12 g/mol
LogP17.78
Rot. Bonds3

About 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole

9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole (PubChem CID 155333547) has the molecular formula C69H44N2 and a molecular weight of 901.12 g/mol. Its IUPAC name is 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole.

Molecular Properties

Compound Name9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole
PubChem CID155333547
Molecular FormulaC69H44N2
Molecular Weight901.12 g/mol
Exact Mass900.35
IUPAC Name9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole
SMILESCn1c2ccccc2c2ccc(-c3cccc4c(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccc7ccccc7c65)c5cccc(-c6ccc7c8ccccc8n(C)c7c6)c5cc34)cc21
InChIInChI=1S/C69H44N2/c1-70-62-30-11-7-19-48(62)50-35-33-42(38-64(50)70)44-22-13-24-52-57(44)40-58-45(43-34-36-51-49-20-8-12-31-63(49)71(2)65(51)39-43)23-14-25-53(58)66(52)56-26-15-29-61-67(56)55-21-6-10-28-60(55)69(61)59-27-9-5-18-47(59)54-37-32-41-16-3-4-17-46(41)68(54)69/h3-40H,1-2H3
InChIKeyZEHHYTNGFUOSCG-UHFFFAOYSA-N
XLogP17.78
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.12
LogP ≤ 517.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole?
The IUPAC name of 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole (CID 155333547) is 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole.
What is the SMILES notation for 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole?
The canonical SMILES for 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole is Cn1c2ccccc2c2ccc(-c3cccc4c(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccc7ccccc7c65)c5cccc(-c6ccc7c8ccccc8n(C)c7c6)c5cc34)cc21.
What is the InChIKey of 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole?
The InChIKey is ZEHHYTNGFUOSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H44N2/c1-70-62-30-11-7-19-48(62)50-35-33-42(38-64(50)70)44-22-13-24-52-57(44)40-58-45(43-34-36-51-49-20-8-12-31-63(49)71(2)65(51)39-43)23-14-25-53(58)66(52)56-26-15-29-61-67(56)55-21-6-10-28-60(55)69(61)59-27-9-5-18-47(59)54-37-32-41-16-3-4-17-46(41)68(54)69/h3-40H,1-2H3.
What are the key properties of 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole?
9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole has a molecular weight of 901.12 g/mol, XLogP of 17.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole is sourced from PubChem (CID 155333547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).