3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile

C69H63N5O — CID 155131622

IUPAC3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)cc2c(oc3c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc32)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C69H63N5O/c1-66(2,3)44-26-30-57-50(35-44)51-36-45(67(4,5)6)27-31-58(51)73(57)61-43(40-70)34-54-48-24-19-25-49(65-71-55(41-20-15-13-16-21-41)39-56(72-65)42-22-17-14-18-23-42)63(48)75-64(54)62(61)74-59-32-28-46(68(7,8)9)37-52(59)53-38-47(69(10,11)12)29-33-60(53)74/h13-39H,1-12H3
InChIKeyVCUTTYWRECMSCL-UHFFFAOYSA-N
MW978.30 g/mol
LogP18.63
Rot. Bonds5

About 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile

3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile (PubChem CID 155131622) has the molecular formula C69H63N5O and a molecular weight of 978.30 g/mol. Its IUPAC name is 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile
PubChem CID155131622
Molecular FormulaC69H63N5O
Molecular Weight978.30 g/mol
Exact Mass977.50
IUPAC Name3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)cc2c(oc3c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc32)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C69H63N5O/c1-66(2,3)44-26-30-57-50(35-44)51-36-45(67(4,5)6)27-31-58(51)73(57)61-43(40-70)34-54-48-24-19-25-49(65-71-55(41-20-15-13-16-21-41)39-56(72-65)42-22-17-14-18-23-42)63(48)75-64(54)62(61)74-59-32-28-46(68(7,8)9)37-52(59)53-38-47(69(10,11)12)29-33-60(53)74/h13-39H,1-12H3
InChIKeyVCUTTYWRECMSCL-UHFFFAOYSA-N
XLogP18.63
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.30
LogP ≤ 518.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 155139809
3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-carbonitrile
CID 155139853
3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)-2-isocyanodibenzofuran-4-yl]carbazole
CID 155617323
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
6-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280891
2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 150303541
9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole
CID 149127050
3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)-3-isocyanodibenzofuran-4-yl]carbazole
CID 155617163
2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134292760
3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole
CID 170672621
3,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile
CID 155139713
9-[2,6-bis(3-tert-butylcarbazol-9-yl)-5-carbazol-9-yl-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-pyridinyl]carbazole-3-carbonitrile;9-[3,5-di(carbazol-9-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-phenylcarbazol-9-yl)-2-pyridinyl]-3,6-diphenylcarbazole
CID 160669259

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile?
The IUPAC name of 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile (CID 155131622) is 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile.
What is the SMILES notation for 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile?
The canonical SMILES for 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)cc2c(oc3c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc32)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile?
The InChIKey is VCUTTYWRECMSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H63N5O/c1-66(2,3)44-26-30-57-50(35-44)51-36-45(67(4,5)6)27-31-58(51)73(57)61-43(40-70)34-54-48-24-19-25-49(65-71-55(41-20-15-13-16-21-41)39-56(72-65)42-22-17-14-18-23-42)63(48)75-64(54)62(61)74-59-32-28-46(68(7,8)9)37-52(59)53-38-47(69(10,11)12)29-33-60(53)74/h13-39H,1-12H3.
What are the key properties of 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile?
3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile has a molecular weight of 978.30 g/mol, XLogP of 18.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-carbonitrile is sourced from PubChem (CID 155131622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).