4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-6-isocyano-1,1,3,3-tetramethylindene-5-carbonitrile

C51H32F2N4O2 — CID 140745726

IUPAC4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-6-isocyano-1,1,3,3-tetramethylindene-5-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c2c(c1-n1c3ccccc3c3cc4c(cc31)oc1ccccc14)C(C)(C)C(F)(F)C2(C)C
InChIInChI=1S/C51H32F2N4O2/c1-49(2)44-45(50(3,4)51(49,52)53)48(57-37-19-11-7-15-28(37)32-23-34-30-17-9-13-21-41(30)59-43(34)25-39(32)57)46(55-5)35(26-54)47(44)56-36-18-10-6-14-27(36)31-22-33-29-16-8-12-20-40(29)58-42(33)24-38(31)56/h6-25H,1-4H3
InChIKeyDZJPLBQOMAPBOH-UHFFFAOYSA-N
MW770.84 g/mol
LogP14.31
Rot. Bonds2

About 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-6-isocyano-1,1,3,3-tetramethylindene-5-carbonitrile

4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-6-isocyano-1,1,3,3-tetramethylindene-5-carbonitrile (PubChem CID 140745726) has the molecular formula C51H32F2N4O2 and a molecular weight of 770.84 g/mol. Its IUPAC name is 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-6-isocyano-1,1,3,3-tetramethylindene-5-carbonitrile.

Molecular Properties

Compound Name4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-6-isocyano-1,1,3,3-tetramethylindene-5-carbonitrile
PubChem CID140745726
Molecular FormulaC51H32F2N4O2
Molecular Weight770.84 g/mol
Exact Mass770.25
IUPAC Name4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-6-isocyano-1,1,3,3-tetramethylindene-5-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c2c(c1-n1c3ccccc3c3cc4c(cc31)oc1ccccc14)C(C)(C)C(F)(F)C2(C)C
InChIInChI=1S/C51H32F2N4O2/c1-49(2)44-45(50(3,4)51(49,52)53)48(57-37-19-11-7-15-28(37)32-23-34-30-17-9-13-21-41(30)59-43(34)25-39(32)57)46(55-5)35(26-54)47(44)56-36-18-10-6-14-27(36)31-22-33-29-16-8-12-20-40(29)58-42(33)24-38(31)56/h6-25H,1-4H3
InChIKeyDZJPLBQOMAPBOH-UHFFFAOYSA-N
XLogP14.31
TPSA64.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.84
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[3-[9-[7-(Trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole-3-carbonitrile
CID 71278345
2-(1-Adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole
CID 89965883
N-dibenzofuran-3-yl-N-[9-[(Z)-3-(2-fluoro-5-methylphenyl)-2-(4-phenylphenyl)prop-1-enyl]-2',6'-dimethylspiro[benzo[c]fluorene-7,1'-cyclohexane]-5-yl]-9-naphthalen-1-ylcarbazol-4-amine
CID 90129117
2-(1-Adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(trifluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole
CID 90213676
N,N-bis(4-fluorophenyl)spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-amine
CID 90270253
7,14,23-Trifluoro-18,27-diphenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
CID 117725995
2-(1-Adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-(fluoromethyl)benzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole
CID 118070926
4,7-Bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile
CID 122609757
4,7-Bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-1,1,3,3-tetramethylindene-5,6-dicarbonitrile
CID 122609865
3-Isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole
CID 123467725
N-dibenzofuran-3-yl-9-(4-fluorophenyl)-N-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)carbazol-3-amine
CID 124183675
9-dibenzofuran-3-yl-N-[4-(4-fluorophenyl)phenyl]-N-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)carbazol-3-amine
CID 124183725

Frequently Asked Questions

What is the IUPAC name of 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-6-isocyano-1,1,3,3-tetramethylindene-5-carbonitrile?
The IUPAC name of 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-6-isocyano-1,1,3,3-tetramethylindene-5-carbonitrile (CID 140745726) is 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-6-isocyano-1,1,3,3-tetramethylindene-5-carbonitrile.
What is the SMILES notation for 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-6-isocyano-1,1,3,3-tetramethylindene-5-carbonitrile?
The canonical SMILES for 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-6-isocyano-1,1,3,3-tetramethylindene-5-carbonitrile is [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c2c(c1-n1c3ccccc3c3cc4c(cc31)oc1ccccc14)C(C)(C)C(F)(F)C2(C)C.
What is the InChIKey of 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-6-isocyano-1,1,3,3-tetramethylindene-5-carbonitrile?
The InChIKey is DZJPLBQOMAPBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32F2N4O2/c1-49(2)44-45(50(3,4)51(49,52)53)48(57-37-19-11-7-15-28(37)32-23-34-30-17-9-13-21-41(30)59-43(34)25-39(32)57)46(55-5)35(26-54)47(44)56-36-18-10-6-14-27(36)31-22-33-29-16-8-12-20-40(29)58-42(33)24-38(31)56/h6-25H,1-4H3.
What are the key properties of 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-6-isocyano-1,1,3,3-tetramethylindene-5-carbonitrile?
4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-6-isocyano-1,1,3,3-tetramethylindene-5-carbonitrile has a molecular weight of 770.84 g/mol, XLogP of 14.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-6-isocyano-1,1,3,3-tetramethylindene-5-carbonitrile is sourced from PubChem (CID 140745726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).