2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole

C43H33N5O — CID 155636022

IUPAC2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
SMILES[C-]#[N+]c1cc(Oc2ccc3c4ccc(-c5c(C)cccc5C)cc4n(-c4ccccn4)c3c2)cc(-c2cn(-c3c(C)cccc3C)cn2)c1
InChIInChI=1S/C43H33N5O/c1-27-10-8-11-28(2)42(27)31-15-17-36-37-18-16-34(24-40(37)48(39(36)22-31)41-14-6-7-19-45-41)49-35-21-32(20-33(23-35)44-5)38-25-47(26-46-38)43-29(3)12-9-13-30(43)4/h6-26H,1-4H3
InChIKeyPIXUNRPKFAUUGR-UHFFFAOYSA-N
MW635.77 g/mol
LogP11.28
Rot. Bonds6

About 2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole

2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 155636022) has the molecular formula C43H33N5O and a molecular weight of 635.77 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
PubChem CID155636022
Molecular FormulaC43H33N5O
Molecular Weight635.77 g/mol
Exact Mass635.27
IUPAC Name2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
SMILES[C-]#[N+]c1cc(Oc2ccc3c4ccc(-c5c(C)cccc5C)cc4n(-c4ccccn4)c3c2)cc(-c2cn(-c3c(C)cccc3C)cn2)c1
InChIInChI=1S/C43H33N5O/c1-27-10-8-11-28(2)42(27)31-15-17-36-37-18-16-34(24-40(37)48(39(36)22-31)41-14-6-7-19-45-41)49-35-21-32(20-33(23-35)44-5)38-25-47(26-46-38)43-29(3)12-9-13-30(43)4/h6-26H,1-4H3
InChIKeyPIXUNRPKFAUUGR-UHFFFAOYSA-N
XLogP11.28
TPSA49.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 511.28
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

11-[7-(2,6-dimethylphenyl)-9-pyridin-2-ylcarbazol-2-yl]oxy-[1,2,4]triazolo[4,3-f]phenanthridine
CID 139335575
2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 155635916
2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 170513445
3,6-bis(2,6-dimethylphenyl)-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine
CID 154611519
2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 155622974
11-(2,6-dimethylphenyl)-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154611418
2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+)
CID 155623027
2-[3-[4-(2,6-dimethyl-4-phenylphenyl)-2-pyridinyl]phenoxy]-9-pyridin-2-ylcarbazole
CID 90290347
9-(4-tert-butyl-2-pyridinyl)-2-[[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenyl]-diphenylmethyl]carbazole
CID 170513447
2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 167399361
2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 155635930
2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole
CID 155636164

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole?
The IUPAC name of 2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole (CID 155636022) is 2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole?
The canonical SMILES for 2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole is [C-]#[N+]c1cc(Oc2ccc3c4ccc(-c5c(C)cccc5C)cc4n(-c4ccccn4)c3c2)cc(-c2cn(-c3c(C)cccc3C)cn2)c1.
What is the InChIKey of 2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole?
The InChIKey is PIXUNRPKFAUUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N5O/c1-27-10-8-11-28(2)42(27)31-15-17-36-37-18-16-34(24-40(37)48(39(36)22-31)41-14-6-7-19-45-41)49-35-21-32(20-33(23-35)44-5)38-25-47(26-46-38)43-29(3)12-9-13-30(43)4/h6-26H,1-4H3.
What are the key properties of 2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole?
2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 635.77 g/mol, XLogP of 11.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 155636022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).