3-[7-[9-[4-(ethoxymethyl)phenyl]carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-[4-(hexa-2,4-diynoxymethyl)phenyl]carbazole

C61H48N2O2 — CID 169493177

IUPAC3-[7-[9-[4-(ethoxymethyl)phenyl]carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-[4-(hexa-2,4-diynoxymethyl)phenyl]carbazole
SMILESCC#CC#CCOCc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(COCC)cc6)ccc4-5)ccc32)cc1
InChIInChI=1S/C61H48N2O2/c1-5-7-8-13-34-65-40-42-20-28-48(29-21-42)63-58-17-12-10-15-52(58)54-36-44(25-33-60(54)63)46-23-31-50-49-30-22-45(37-55(49)61(3,4)56(50)38-46)43-24-32-59-53(35-43)51-14-9-11-16-57(51)62(59)47-26-18-41(19-27-47)39-64-6-2/h9-12,14-33,35-38H,6,34,39-40H2,1-4H3
InChIKeyNMXONEGMKGETBP-UHFFFAOYSA-N
MW841.07 g/mol
LogP14.60
Rot. Bonds10

About 3-[7-[9-[4-(ethoxymethyl)phenyl]carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-[4-(hexa-2,4-diynoxymethyl)phenyl]carbazole

3-[7-[9-[4-(ethoxymethyl)phenyl]carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-[4-(hexa-2,4-diynoxymethyl)phenyl]carbazole (PubChem CID 169493177) has the molecular formula C61H48N2O2 and a molecular weight of 841.07 g/mol. Its IUPAC name is 3-[7-[9-[4-(ethoxymethyl)phenyl]carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-[4-(hexa-2,4-diynoxymethyl)phenyl]carbazole.

Molecular Properties

Compound Name3-[7-[9-[4-(ethoxymethyl)phenyl]carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-[4-(hexa-2,4-diynoxymethyl)phenyl]carbazole
PubChem CID169493177
Molecular FormulaC61H48N2O2
Molecular Weight841.07 g/mol
Exact Mass840.37
IUPAC Name3-[7-[9-[4-(ethoxymethyl)phenyl]carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-[4-(hexa-2,4-diynoxymethyl)phenyl]carbazole
SMILESCC#CC#CCOCc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(COCC)cc6)ccc4-5)ccc32)cc1
InChIInChI=1S/C61H48N2O2/c1-5-7-8-13-34-65-40-42-20-28-48(29-21-42)63-58-17-12-10-15-52(58)54-36-44(25-33-60(54)63)46-23-31-50-49-30-22-45(37-55(49)61(3,4)56(50)38-46)43-24-32-59-53(35-43)51-14-9-11-16-57(51)62(59)47-26-18-41(19-27-47)39-64-6-2/h9-12,14-33,35-38H,6,34,39-40H2,1-4H3
InChIKeyNMXONEGMKGETBP-UHFFFAOYSA-N
XLogP14.60
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.07
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[9-[4-(ethoxymethyl)phenyl]carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-[4-(hexa-2,4-diynoxymethyl)phenyl]carbazole?
The IUPAC name of 3-[7-[9-[4-(ethoxymethyl)phenyl]carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-[4-(hexa-2,4-diynoxymethyl)phenyl]carbazole (CID 169493177) is 3-[7-[9-[4-(ethoxymethyl)phenyl]carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-[4-(hexa-2,4-diynoxymethyl)phenyl]carbazole.
What is the SMILES notation for 3-[7-[9-[4-(ethoxymethyl)phenyl]carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-[4-(hexa-2,4-diynoxymethyl)phenyl]carbazole?
The canonical SMILES for 3-[7-[9-[4-(ethoxymethyl)phenyl]carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-[4-(hexa-2,4-diynoxymethyl)phenyl]carbazole is CC#CC#CCOCc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(COCC)cc6)ccc4-5)ccc32)cc1.
What is the InChIKey of 3-[7-[9-[4-(ethoxymethyl)phenyl]carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-[4-(hexa-2,4-diynoxymethyl)phenyl]carbazole?
The InChIKey is NMXONEGMKGETBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48N2O2/c1-5-7-8-13-34-65-40-42-20-28-48(29-21-42)63-58-17-12-10-15-52(58)54-36-44(25-33-60(54)63)46-23-31-50-49-30-22-45(37-55(49)61(3,4)56(50)38-46)43-24-32-59-53(35-43)51-14-9-11-16-57(51)62(59)47-26-18-41(19-27-47)39-64-6-2/h9-12,14-33,35-38H,6,34,39-40H2,1-4H3.
What are the key properties of 3-[7-[9-[4-(ethoxymethyl)phenyl]carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-[4-(hexa-2,4-diynoxymethyl)phenyl]carbazole?
3-[7-[9-[4-(ethoxymethyl)phenyl]carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-[4-(hexa-2,4-diynoxymethyl)phenyl]carbazole has a molecular weight of 841.07 g/mol, XLogP of 14.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[9-[4-(ethoxymethyl)phenyl]carbazol-3-yl]-9,9-dimethylfluoren-2-yl]-9-[4-(hexa-2,4-diynoxymethyl)phenyl]carbazole is sourced from PubChem (CID 169493177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).