1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione

C58H56N2O4 — CID 118655447

IUPAC1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C2=C3C(=O)OC(c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)=C3C(=O)O2)cc1
InChIInChI=1S/C58H56N2O4/c1-55(2,3)35-17-25-45-41(29-35)42-30-36(56(4,5)6)18-26-46(42)59(45)39-21-13-33(14-22-39)51-49-50(54(62)63-51)52(64-53(49)61)34-15-23-40(24-16-34)60-47-27-19-37(57(7,8)9)31-43(47)44-32-38(58(10,11)12)20-28-48(44)60/h13-32H,1-12H3
InChIKeyMPZCWVZRMYEBRF-UHFFFAOYSA-N
MW845.10 g/mol
LogP14.31
Rot. Bonds4

About 1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione

1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione (PubChem CID 118655447) has the molecular formula C58H56N2O4 and a molecular weight of 845.10 g/mol. Its IUPAC name is 1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione.

Molecular Properties

Compound Name1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione
PubChem CID118655447
Molecular FormulaC58H56N2O4
Molecular Weight845.10 g/mol
Exact Mass844.42
IUPAC Name1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C2=C3C(=O)OC(c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)=C3C(=O)O2)cc1
InChIInChI=1S/C58H56N2O4/c1-55(2,3)35-17-25-45-41(29-35)42-30-36(56(4,5)6)18-26-46(42)59(45)39-21-13-33(14-22-39)51-49-50(54(62)63-51)52(64-53(49)61)34-15-23-40(24-16-34)60-47-27-19-37(57(7,8)9)31-43(47)44-32-38(58(10,11)12)20-28-48(44)60/h13-32H,1-12H3
InChIKeyMPZCWVZRMYEBRF-UHFFFAOYSA-N
XLogP14.31
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.10
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

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Related Compounds

2,7-ditert-butyl-10-(4-phenylphenyl)acridin-9-one
CID 176670415
1,4-bis(9-phenylcarbazol-3-yl)furo[3,4-c]furan-3,6-dione
CID 118655509
3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole
CID 59844594
4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde
CID 24808308
9-(4-bromophenyl)-3,6-ditert-butylcarbazole
CID 139082644
9-(4-tert-butylphenyl)-3,6-di(carbazol-9-yl)carbazole;3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole;3,6-di(carbazol-9-yl)-9-(4-methylphenyl)carbazole
CID 158450509
2-phenyl-5-[4-[tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methyl]phenyl]-1,3,4-oxadiazole
CID 122429669
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 146654325
3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole
CID 146556924
9-[4-[2-tert-butyl-10-(4-methylphenyl)anthracen-9-yl]phenyl]carbazole
CID 58991829
4-(3,6-ditert-butylcarbazol-9-yl)-2,6-dimethylbenzaldehyde
CID 164801065

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione?
The IUPAC name of 1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione (CID 118655447) is 1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione.
What is the SMILES notation for 1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione?
The canonical SMILES for 1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C2=C3C(=O)OC(c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)=C3C(=O)O2)cc1.
What is the InChIKey of 1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione?
The InChIKey is MPZCWVZRMYEBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56N2O4/c1-55(2,3)35-17-25-45-41(29-35)42-30-36(56(4,5)6)18-26-46(42)59(45)39-21-13-33(14-22-39)51-49-50(54(62)63-51)52(64-53(49)61)34-15-23-40(24-16-34)60-47-27-19-37(57(7,8)9)31-43(47)44-32-38(58(10,11)12)20-28-48(44)60/h13-32H,1-12H3.
What are the key properties of 1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione?
1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione has a molecular weight of 845.10 g/mol, XLogP of 14.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione is sourced from PubChem (CID 118655447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).