4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile

C97H53N9O2 — CID 118259408

IUPAC4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccc(-c7nc(-c8ccc(C#N)cc8)cc(-c8ccc9oc%10ccc(-n%11c%12ccccc%12c%12cc(-c%13ccc%14c(c%13)c%13ccccc%13n%14-c%13ccc(C#N)cc%13)ccc%12%11)cc%10c9c8)n7)cc6c5c4)ccc32)cc1
InChIInChI=1S/C97H53N9O2/c1-100-66-30-34-68(35-31-66)104-86-15-7-3-11-72(86)76-47-61(25-39-90(76)104)63-27-41-92-78(49-63)74-13-5-9-17-88(74)106(92)70-37-45-96-82(53-70)80-51-65(29-43-94(80)108-96)97-101-83(59-22-18-57(55-98)19-23-59)54-84(102-97)64-28-42-93-79(50-64)81-52-69(36-44-95(81)107-93)105-87-16-8-4-12-73(87)77-48-62(26-40-91(77)105)60-24-38-89-75(46-60)71-10-2-6-14-85(71)103(89)67-32-20-58(56-99)21-33-67/h2-54H
InChIKeyIEODNSCGAPSSTN-UHFFFAOYSA-N
MW1376.55 g/mol
LogP25.29
Rot. Bonds9

About 4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile

4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile (PubChem CID 118259408) has the molecular formula C97H53N9O2 and a molecular weight of 1376.55 g/mol. Its IUPAC name is 4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile
PubChem CID118259408
Molecular FormulaC97H53N9O2
Molecular Weight1376.55 g/mol
Exact Mass1375.43
IUPAC Name4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccc(-c7nc(-c8ccc(C#N)cc8)cc(-c8ccc9oc%10ccc(-n%11c%12ccccc%12c%12cc(-c%13ccc%14c(c%13)c%13ccccc%13n%14-c%13ccc(C#N)cc%13)ccc%12%11)cc%10c9c8)n7)cc6c5c4)ccc32)cc1
InChIInChI=1S/C97H53N9O2/c1-100-66-30-34-68(35-31-66)104-86-15-7-3-11-72(86)76-47-61(25-39-90(76)104)63-27-41-92-78(49-63)74-13-5-9-17-88(74)106(92)70-37-45-96-82(53-70)80-51-65(29-43-94(80)108-96)97-101-83(59-22-18-57(55-98)19-23-59)54-84(102-97)64-28-42-93-79(50-64)81-52-69(36-44-95(81)107-93)105-87-16-8-4-12-73(87)77-48-62(26-40-91(77)105)60-24-38-89-75(46-60)71-10-2-6-14-85(71)103(89)67-32-20-58(56-99)21-33-67/h2-54H
InChIKeyIEODNSCGAPSSTN-UHFFFAOYSA-N
XLogP25.29
TPSA123.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001376.55
LogP ≤ 525.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile with MolForge

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Related Compounds

3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 123726711
5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile
CID 122575941
4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;9-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]carbazole;2-[4-[3-[6-(4-isocyanophenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163515421
3-[9-[4-(8-isocyanodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 123595842
4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126730531
4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile
CID 140779389
4-[2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile
CID 118259269
9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 140822958
4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 140775805
9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 161166104
3-dibenzofuran-2-yl-9-[4-[4-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-[4-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 126632003
9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile
CID 162194032

Frequently Asked Questions

What is the IUPAC name of 4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile (CID 118259408) is 4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile is [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccc(-c7nc(-c8ccc(C#N)cc8)cc(-c8ccc9oc%10ccc(-n%11c%12ccccc%12c%12cc(-c%13ccc%14c(c%13)c%13ccccc%13n%14-c%13ccc(C#N)cc%13)ccc%12%11)cc%10c9c8)n7)cc6c5c4)ccc32)cc1.
What is the InChIKey of 4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile?
The InChIKey is IEODNSCGAPSSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H53N9O2/c1-100-66-30-34-68(35-31-66)104-86-15-7-3-11-72(86)76-47-61(25-39-90(76)104)63-27-41-92-78(49-63)74-13-5-9-17-88(74)106(92)70-37-45-96-82(53-70)80-51-65(29-43-94(80)108-96)97-101-83(59-22-18-57(55-98)19-23-59)54-84(102-97)64-28-42-93-79(50-64)81-52-69(36-44-95(81)107-93)105-87-16-8-4-12-73(87)77-48-62(26-40-91(77)105)60-24-38-89-75(46-60)71-10-2-6-14-85(71)103(89)67-32-20-58(56-99)21-33-67/h2-54H.
What are the key properties of 4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile?
4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile has a molecular weight of 1376.55 g/mol, XLogP of 25.29, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118259408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).