7-[3,5-ditert-butyl-2-(9,9-dimethylxanthen-4-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzoxazole

C41H39N3O2 — CID 140919969

IUPAC7-[3,5-ditert-butyl-2-(9,9-dimethylxanthen-4-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzoxazole
SMILESCC(C)(C)c1cnc(-c2cccc3c2Oc2ccccc2C3(C)C)c(C(C)(C)C)c1-c1cccc2c1nc1oc3ccccc3n12
InChIInChI=1S/C41H39N3O2/c1-39(2,3)28-23-42-36(25-16-13-18-27-37(25)45-31-21-11-9-17-26(31)41(27,7)8)34(40(4,5)6)33(28)24-15-14-20-30-35(24)43-38-44(30)29-19-10-12-22-32(29)46-38/h9-23H,1-8H3
InChIKeyODPUJCBXIMOGHB-UHFFFAOYSA-N
MW605.78 g/mol
LogP10.99
Rot. Bonds2

About 7-[3,5-ditert-butyl-2-(9,9-dimethylxanthen-4-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzoxazole

7-[3,5-ditert-butyl-2-(9,9-dimethylxanthen-4-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 140919969) has the molecular formula C41H39N3O2 and a molecular weight of 605.78 g/mol. Its IUPAC name is 7-[3,5-ditert-butyl-2-(9,9-dimethylxanthen-4-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name7-[3,5-ditert-butyl-2-(9,9-dimethylxanthen-4-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzoxazole
PubChem CID140919969
Molecular FormulaC41H39N3O2
Molecular Weight605.78 g/mol
Exact Mass605.30
IUPAC Name7-[3,5-ditert-butyl-2-(9,9-dimethylxanthen-4-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzoxazole
SMILESCC(C)(C)c1cnc(-c2cccc3c2Oc2ccccc2C3(C)C)c(C(C)(C)C)c1-c1cccc2c1nc1oc3ccccc3n12
InChIInChI=1S/C41H39N3O2/c1-39(2,3)28-23-42-36(25-16-13-18-27-37(25)45-31-21-11-9-17-26(31)41(27,7)8)34(40(4,5)6)33(28)24-15-14-20-30-35(24)43-38-44(30)29-19-10-12-22-32(29)46-38/h9-23H,1-8H3
InChIKeyODPUJCBXIMOGHB-UHFFFAOYSA-N
XLogP10.99
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-4-tert-butylphenyl]-(4-tert-butyl-3-dibenzo-p-dioxin-1-ylphenyl)-diphenylsilane;[3-(benzimidazolo[2,1-b][1,3]benzoxazol-7-yl)-4-tert-butylphenyl]-(4-tert-butyl-3-dibenzo-p-dioxin-1-ylphenyl)-diphenylsilane;[3-(benzimidazolo[2,1-b][1,3]benzoxazol-7-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane
CID 159656169
4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene
CID 134165296
7-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole
CID 176718751
3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine
CID 140937460
[3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane
CID 140920051
1-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylimidazo[2,1-b][1,3]benzoxazole
CID 59691057
4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene
CID 155333841
4-[8-(9,9-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene
CID 142384701
3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
CID 166908825
9,9-dimethyl-4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]xanthene
CID 170029425
4-[4-(9,9-dimethylxanthen-4-yl)phenyl]-2-phenylquinazoline
CID 166908672
4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene
CID 155334577

Frequently Asked Questions

What is the IUPAC name of 7-[3,5-ditert-butyl-2-(9,9-dimethylxanthen-4-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzoxazole?
The IUPAC name of 7-[3,5-ditert-butyl-2-(9,9-dimethylxanthen-4-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzoxazole (CID 140919969) is 7-[3,5-ditert-butyl-2-(9,9-dimethylxanthen-4-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzoxazole.
What is the SMILES notation for 7-[3,5-ditert-butyl-2-(9,9-dimethylxanthen-4-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzoxazole?
The canonical SMILES for 7-[3,5-ditert-butyl-2-(9,9-dimethylxanthen-4-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzoxazole is CC(C)(C)c1cnc(-c2cccc3c2Oc2ccccc2C3(C)C)c(C(C)(C)C)c1-c1cccc2c1nc1oc3ccccc3n12.
What is the InChIKey of 7-[3,5-ditert-butyl-2-(9,9-dimethylxanthen-4-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzoxazole?
The InChIKey is ODPUJCBXIMOGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3O2/c1-39(2,3)28-23-42-36(25-16-13-18-27-37(25)45-31-21-11-9-17-26(31)41(27,7)8)34(40(4,5)6)33(28)24-15-14-20-30-35(24)43-38-44(30)29-19-10-12-22-32(29)46-38/h9-23H,1-8H3.
What are the key properties of 7-[3,5-ditert-butyl-2-(9,9-dimethylxanthen-4-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzoxazole?
7-[3,5-ditert-butyl-2-(9,9-dimethylxanthen-4-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 605.78 g/mol, XLogP of 10.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-ditert-butyl-2-(9,9-dimethylxanthen-4-yl)-4-pyridinyl]benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 140919969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).