4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-6-isocyano-2-benzofuran-5-carbonitrile

C54H36F4N4O3 — CID 140745893

IUPAC4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-6-isocyano-2-benzofuran-5-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc4c(cc32)oc2ccccc24)c2c(c1-n1c3ccc(C(C)(C)C)cc3c3cc4c(cc31)oc1ccccc14)C(F)(F)OC2(F)F
InChIInChI=1S/C54H36F4N4O3/c1-51(2,3)27-16-18-38-31(20-27)33-22-35-29-12-8-10-14-42(29)63-44(35)24-40(33)61(38)49-37(26-59)48(60-7)50(47-46(49)53(55,56)65-54(47,57)58)62-39-19-17-28(52(4,5)6)21-32(39)34-23-36-30-13-9-11-15-43(30)64-45(36)25-41(34)62/h8-25H,1-6H3
InChIKeyKZGBXRSYBVGECO-UHFFFAOYSA-N
MW864.90 g/mol
LogP15.83
Rot. Bonds2

About 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-6-isocyano-2-benzofuran-5-carbonitrile

4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-6-isocyano-2-benzofuran-5-carbonitrile (PubChem CID 140745893) has the molecular formula C54H36F4N4O3 and a molecular weight of 864.90 g/mol. Its IUPAC name is 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-6-isocyano-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-6-isocyano-2-benzofuran-5-carbonitrile
PubChem CID140745893
Molecular FormulaC54H36F4N4O3
Molecular Weight864.90 g/mol
Exact Mass864.27
IUPAC Name4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-6-isocyano-2-benzofuran-5-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc4c(cc32)oc2ccccc24)c2c(c1-n1c3ccc(C(C)(C)C)cc3c3cc4c(cc31)oc1ccccc14)C(F)(F)OC2(F)F
InChIInChI=1S/C54H36F4N4O3/c1-51(2,3)27-16-18-38-31(20-27)33-22-35-29-12-8-10-14-42(29)63-44(35)24-40(33)61(38)49-37(26-59)48(60-7)50(47-46(49)53(55,56)65-54(47,57)58)62-39-19-17-28(52(4,5)6)21-32(39)34-23-36-30-13-9-11-15-43(30)64-45(36)25-41(34)62/h8-25H,1-6H3
InChIKeyKZGBXRSYBVGECO-UHFFFAOYSA-N
XLogP15.83
TPSA73.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.90
LogP ≤ 515.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-6-isocyano-2-benzofuran-5-carbonitrile?
The IUPAC name of 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-6-isocyano-2-benzofuran-5-carbonitrile (CID 140745893) is 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-6-isocyano-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-6-isocyano-2-benzofuran-5-carbonitrile?
The canonical SMILES for 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-6-isocyano-2-benzofuran-5-carbonitrile is [C-]#[N+]c1c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc4c(cc32)oc2ccccc24)c2c(c1-n1c3ccc(C(C)(C)C)cc3c3cc4c(cc31)oc1ccccc14)C(F)(F)OC2(F)F.
What is the InChIKey of 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-6-isocyano-2-benzofuran-5-carbonitrile?
The InChIKey is KZGBXRSYBVGECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36F4N4O3/c1-51(2,3)27-16-18-38-31(20-27)33-22-35-29-12-8-10-14-42(29)63-44(35)24-40(33)61(38)49-37(26-59)48(60-7)50(47-46(49)53(55,56)65-54(47,57)58)62-39-19-17-28(52(4,5)6)21-32(39)34-23-36-30-13-9-11-15-43(30)64-45(36)25-41(34)62/h8-25H,1-6H3.
What are the key properties of 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-6-isocyano-2-benzofuran-5-carbonitrile?
4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-6-isocyano-2-benzofuran-5-carbonitrile has a molecular weight of 864.90 g/mol, XLogP of 15.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-6-isocyano-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 140745893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).