9-(4-tert-butyl-2-pyridinyl)-4-(4,4-dimethylcyclohexyl)-2-[3-(4-phenyl-2,3-dihydropyrazin-1-yl)phenoxy]carbazole

C45H48N4O — CID 172526067

IUPAC9-(4-tert-butyl-2-pyridinyl)-4-(4,4-dimethylcyclohexyl)-2-[3-(4-phenyl-2,3-dihydropyrazin-1-yl)phenoxy]carbazole
SMILESCC1(C)CCC(c2cc(Oc3cccc(N4C=CN(c5ccccc5)CC4)c3)cc3c2c2ccccc2n3-c2cc(C(C)(C)C)ccn2)CC1
InChIInChI=1S/C45H48N4O/c1-44(2,3)33-20-23-46-42(28-33)49-40-17-10-9-16-38(40)43-39(32-18-21-45(4,5)22-19-32)30-37(31-41(43)49)50-36-15-11-14-35(29-36)48-26-24-47(25-27-48)34-12-7-6-8-13-34/h6-17,20,23-24,26,28-32H,18-19,21-22,25,27H2,1-5H3
InChIKeyLKDYNZBRDSONEF-UHFFFAOYSA-N
MW660.91 g/mol
LogP11.75
Rot. Bonds6

About 9-(4-tert-butyl-2-pyridinyl)-4-(4,4-dimethylcyclohexyl)-2-[3-(4-phenyl-2,3-dihydropyrazin-1-yl)phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-4-(4,4-dimethylcyclohexyl)-2-[3-(4-phenyl-2,3-dihydropyrazin-1-yl)phenoxy]carbazole (PubChem CID 172526067) has the molecular formula C45H48N4O and a molecular weight of 660.91 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-4-(4,4-dimethylcyclohexyl)-2-[3-(4-phenyl-2,3-dihydropyrazin-1-yl)phenoxy]carbazole.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-4-(4,4-dimethylcyclohexyl)-2-[3-(4-phenyl-2,3-dihydropyrazin-1-yl)phenoxy]carbazole
PubChem CID172526067
Molecular FormulaC45H48N4O
Molecular Weight660.91 g/mol
Exact Mass660.38
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-4-(4,4-dimethylcyclohexyl)-2-[3-(4-phenyl-2,3-dihydropyrazin-1-yl)phenoxy]carbazole
SMILESCC1(C)CCC(c2cc(Oc3cccc(N4C=CN(c5ccccc5)CC4)c3)cc3c2c2ccccc2n3-c2cc(C(C)(C)C)ccn2)CC1
InChIInChI=1S/C45H48N4O/c1-44(2,3)33-20-23-46-42(28-33)49-40-17-10-9-16-38(40)43-39(32-18-21-45(4,5)22-19-32)30-37(31-41(43)49)50-36-15-11-14-35(29-36)48-26-24-47(25-27-48)34-12-7-6-8-13-34/h6-17,20,23-24,26,28-32H,18-19,21-22,25,27H2,1-5H3
InChIKeyLKDYNZBRDSONEF-UHFFFAOYSA-N
XLogP11.75
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.91
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-tert-butyl-2-methylphenyl)-9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]carbazole
CID 162771187
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]carbazole-4-carbonitrile
CID 155635818
2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-imidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651517
2-[3-[3-[4-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 159781894
2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 161448789
6-tert-butyl-2-[3-[3-(4-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 159054431
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxyimidazol-3-ium-1-yl)phenoxy]carbazole;platinum(2+)
CID 175822532
9-(4-tert-butyl-2-pyridinyl)-7-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]carbazole-3-carbonitrile
CID 155636196
2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-imidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 161047690
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4-diphenylphenyl)-2H-imidazol-1-yl]phenoxy]carbazole
CID 155651780
4-tert-butyl-2-[3-[3-(3,5-ditert-butylphenyl)-4-(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 161323121
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole
CID 154483088

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-4-(4,4-dimethylcyclohexyl)-2-[3-(4-phenyl-2,3-dihydropyrazin-1-yl)phenoxy]carbazole?
The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-4-(4,4-dimethylcyclohexyl)-2-[3-(4-phenyl-2,3-dihydropyrazin-1-yl)phenoxy]carbazole (CID 172526067) is 9-(4-tert-butyl-2-pyridinyl)-4-(4,4-dimethylcyclohexyl)-2-[3-(4-phenyl-2,3-dihydropyrazin-1-yl)phenoxy]carbazole.
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-4-(4,4-dimethylcyclohexyl)-2-[3-(4-phenyl-2,3-dihydropyrazin-1-yl)phenoxy]carbazole?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-4-(4,4-dimethylcyclohexyl)-2-[3-(4-phenyl-2,3-dihydropyrazin-1-yl)phenoxy]carbazole is CC1(C)CCC(c2cc(Oc3cccc(N4C=CN(c5ccccc5)CC4)c3)cc3c2c2ccccc2n3-c2cc(C(C)(C)C)ccn2)CC1.
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-4-(4,4-dimethylcyclohexyl)-2-[3-(4-phenyl-2,3-dihydropyrazin-1-yl)phenoxy]carbazole?
The InChIKey is LKDYNZBRDSONEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O/c1-44(2,3)33-20-23-46-42(28-33)49-40-17-10-9-16-38(40)43-39(32-18-21-45(4,5)22-19-32)30-37(31-41(43)49)50-36-15-11-14-35(29-36)48-26-24-47(25-27-48)34-12-7-6-8-13-34/h6-17,20,23-24,26,28-32H,18-19,21-22,25,27H2,1-5H3.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-4-(4,4-dimethylcyclohexyl)-2-[3-(4-phenyl-2,3-dihydropyrazin-1-yl)phenoxy]carbazole?
9-(4-tert-butyl-2-pyridinyl)-4-(4,4-dimethylcyclohexyl)-2-[3-(4-phenyl-2,3-dihydropyrazin-1-yl)phenoxy]carbazole has a molecular weight of 660.91 g/mol, XLogP of 11.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-pyridinyl)-4-(4,4-dimethylcyclohexyl)-2-[3-(4-phenyl-2,3-dihydropyrazin-1-yl)phenoxy]carbazole is sourced from PubChem (CID 172526067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).