1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile

C61H37N3O — CID 155139834

IUPAC1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c2oc3ccccc3c2c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C61H37N3O/c62-38-47-37-57(63-53-29-25-43(39-15-5-1-6-16-39)33-49(53)50-34-44(26-30-54(50)63)40-17-7-2-8-18-40)61-59(48-23-13-14-24-58(48)65-61)60(47)64-55-31-27-45(41-19-9-3-10-20-41)35-51(55)52-36-46(28-32-56(52)64)42-21-11-4-12-22-42/h1-37H
InChIKeySACJHSXITFWNFW-UHFFFAOYSA-N
MW827.99 g/mol
LogP16.32
Rot. Bonds6

About 1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile

1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile (PubChem CID 155139834) has the molecular formula C61H37N3O and a molecular weight of 827.99 g/mol. Its IUPAC name is 1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile
PubChem CID155139834
Molecular FormulaC61H37N3O
Molecular Weight827.99 g/mol
Exact Mass827.29
IUPAC Name1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c2oc3ccccc3c2c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C61H37N3O/c62-38-47-37-57(63-53-29-25-43(39-15-5-1-6-16-39)33-49(53)50-34-44(26-30-54(50)63)40-17-7-2-8-18-40)61-59(48-23-13-14-24-58(48)65-61)60(47)64-55-31-27-45(41-19-9-3-10-20-41)35-51(55)52-36-46(28-32-56(52)64)42-21-11-4-12-22-42/h1-37H
InChIKeySACJHSXITFWNFW-UHFFFAOYSA-N
XLogP16.32
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.99
LogP ≤ 516.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile
CID 155139713
2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile
CID 146563392
2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121328770
1,4-bis(3,6-ditert-butylcarbazol-9-yl)dibenzofuran-2-carbonitrile;3,4-bis(3,6-ditert-butylcarbazol-9-yl)dibenzofuran-2-carbonitrile;1,3,4-tris(3,6-ditert-butylcarbazol-9-yl)-6-phenyldibenzofuran-2-carbonitrile
CID 157348737
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-2-carbonitrile
CID 155159425
5-phenyl-4,6-bis(8-phenyl-[1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 166874417
2-dibenzofuran-4-yl-4-(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 118920574
3-(9-phenylcarbazol-3-yl)-9-[1-(4-phenylphenyl)dibenzofuran-4-yl]carbazole
CID 162489014
4-(2-dibenzothiophen-2-yl-7-phenylindolo[2,3-b]carbazol-5-yl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-carbonitrile
CID 155160105
2-dibenzofuran-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzofuran-4-carbonitrile
CID 147295774
1-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)dibenzofuran-2-carbonitrile
CID 155158821
1-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 155159131

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile?
The IUPAC name of 1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile (CID 155139834) is 1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile.
What is the SMILES notation for 1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile?
The canonical SMILES for 1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile is N#Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c2oc3ccccc3c2c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile?
The InChIKey is SACJHSXITFWNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N3O/c62-38-47-37-57(63-53-29-25-43(39-15-5-1-6-16-39)33-49(53)50-34-44(26-30-54(50)63)40-17-7-2-8-18-40)61-59(48-23-13-14-24-58(48)65-61)60(47)64-55-31-27-45(41-19-9-3-10-20-41)35-51(55)52-36-46(28-32-56(52)64)42-21-11-4-12-22-42/h1-37H.
What are the key properties of 1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile?
1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile has a molecular weight of 827.99 g/mol, XLogP of 16.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile is sourced from PubChem (CID 155139834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).