9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile

C49H47N3O — CID 177287870

IUPAC9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile
SMILESCc1cc(-c2ccc(C(C)(C)C)c3c2oc2c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(C#N)ccc23)ncc1-c1ccccc1
InChIInChI=1S/C49H47N3O/c1-29-24-40(51-28-38(29)30-14-12-11-13-15-30)34-20-21-39(49(8,9)10)43-35-19-16-31(27-50)44(46(35)53-45(34)43)52-41-22-17-32(47(2,3)4)25-36(41)37-26-33(48(5,6)7)18-23-42(37)52/h11-26,28H,1-10H3
InChIKeyQQWMGGVUXPBFKT-UHFFFAOYSA-N
MW693.94 g/mol
LogP13.48
Rot. Bonds3

About 9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile

9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile (PubChem CID 177287870) has the molecular formula C49H47N3O and a molecular weight of 693.94 g/mol. Its IUPAC name is 9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile
PubChem CID177287870
Molecular FormulaC49H47N3O
Molecular Weight693.94 g/mol
Exact Mass693.37
IUPAC Name9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile
SMILESCc1cc(-c2ccc(C(C)(C)C)c3c2oc2c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(C#N)ccc23)ncc1-c1ccccc1
InChIInChI=1S/C49H47N3O/c1-29-24-40(51-28-38(29)30-14-12-11-13-15-30)34-20-21-39(49(8,9)10)43-35-19-16-31(27-50)44(46(35)53-45(34)43)52-41-22-17-32(47(2,3)4)25-36(41)37-26-33(48(5,6)7)18-23-42(37)52/h11-26,28H,1-10H3
InChIKeyQQWMGGVUXPBFKT-UHFFFAOYSA-N
XLogP13.48
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.94
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 176728745
9-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-4-(3,6-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium
CID 176851582
3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile
CID 155131622
3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-carbonitrile
CID 155139853
2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 150303541
4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 171055531
4-carbazol-9-yl-9-propan-2-yl-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 177287949
9-(1,1-dideuterio-2,2-dimethylpropyl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 171407231
6-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280891
5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 168774663
6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium
CID 176851391
2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 155139809

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile?
The IUPAC name of 9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile (CID 177287870) is 9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile is Cc1cc(-c2ccc(C(C)(C)C)c3c2oc2c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(C#N)ccc23)ncc1-c1ccccc1.
What is the InChIKey of 9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile?
The InChIKey is QQWMGGVUXPBFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47N3O/c1-29-24-40(51-28-38(29)30-14-12-11-13-15-30)34-20-21-39(49(8,9)10)43-35-19-16-31(27-50)44(46(35)53-45(34)43)52-41-22-17-32(47(2,3)4)25-36(41)37-26-33(48(5,6)7)18-23-42(37)52/h11-26,28H,1-10H3.
What are the key properties of 9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile?
9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile has a molecular weight of 693.94 g/mol, XLogP of 13.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 177287870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).