1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole

C41H36N4O2 — CID 168848606

IUPAC1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
SMILESCN1CN(c2ccnc(Oc3cccc(C4(c5cc(C(C)(C)C)ccn5)c5ccccc5Oc5ccccc54)c3)c2)c2ccccc21
InChIInChI=1S/C41H36N4O2/c1-40(2,3)28-20-22-42-38(25-28)41(32-14-5-9-18-36(32)47-37-19-10-6-15-33(37)41)29-12-11-13-31(24-29)46-39-26-30(21-23-43-39)45-27-44(4)34-16-7-8-17-35(34)45/h5-26H,27H2,1-4H3
InChIKeySIEIZHVOMODJMF-UHFFFAOYSA-N
MW616.77 g/mol
LogP9.60
Rot. Bonds5

About 1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole

1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole (PubChem CID 168848606) has the molecular formula C41H36N4O2 and a molecular weight of 616.77 g/mol. Its IUPAC name is 1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole.

Molecular Properties

Compound Name1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
PubChem CID168848606
Molecular FormulaC41H36N4O2
Molecular Weight616.77 g/mol
Exact Mass616.28
IUPAC Name1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
SMILESCN1CN(c2ccnc(Oc3cccc(C4(c5cc(C(C)(C)C)ccn5)c5ccccc5Oc5ccccc54)c3)c2)c2ccccc21
InChIInChI=1S/C41H36N4O2/c1-40(2,3)28-20-22-42-38(25-28)41(32-14-5-9-18-36(32)47-37-19-10-6-15-33(37)41)29-12-11-13-31(24-29)46-39-26-30(21-23-43-39)45-27-44(4)34-16-7-8-17-35(34)45/h5-26H,27H2,1-4H3
InChIKeySIEIZHVOMODJMF-UHFFFAOYSA-N
XLogP9.60
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848392
1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole
CID 140715964
1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848516
1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848442
1-methyl-3-[2-[3-(1-methyltriazol-4-yl)phenoxy]-4-pyridinyl]-2H-benzimidazole
CID 168848612
4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine
CID 140716395
9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole
CID 155614495
9-[3-[[4-(3-methyl-2H-benzimidazol-1-yl)-2-pyridinyl]oxy]phenyl]pyrido[2,3-b]indole
CID 168848406
1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole
CID 155651329
9-[4-tert-butyl-3,5-bis[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-2,7-bis(3-methyl-2H-benzimidazol-1-yl)carbazole
CID 162263550
9-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenyl]-2-(3-methyl-2H-benzimidazol-1-yl)carbazole
CID 140715589
1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole
CID 165155015

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole?
The IUPAC name of 1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole (CID 168848606) is 1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole.
What is the SMILES notation for 1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole?
The canonical SMILES for 1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole is CN1CN(c2ccnc(Oc3cccc(C4(c5cc(C(C)(C)C)ccn5)c5ccccc5Oc5ccccc54)c3)c2)c2ccccc21.
What is the InChIKey of 1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole?
The InChIKey is SIEIZHVOMODJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N4O2/c1-40(2,3)28-20-22-42-38(25-28)41(32-14-5-9-18-36(32)47-37-19-10-6-15-33(37)41)29-12-11-13-31(24-29)46-39-26-30(21-23-43-39)45-27-44(4)34-16-7-8-17-35(34)45/h5-26H,27H2,1-4H3.
What are the key properties of 1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole?
1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole has a molecular weight of 616.77 g/mol, XLogP of 9.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole is sourced from PubChem (CID 168848606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).