2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11-phenylbenzo[a]carbazol-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole

C42H35N5O2 — CID 135250194

IUPAC2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11-phenylbenzo[a]carbazol-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(-c3ccc4c(ccc5c6ccc(-c7ccc(C8=NC(C)(C)CO8)nc7)cc6n(-c6ccccc6)c45)c3)cn2)=N1
InChIInChI=1S/C42H35N5O2/c1-41(2)24-48-39(45-41)35-18-13-29(22-43-35)26-10-15-32-28(20-26)12-17-34-33-16-11-27(21-37(33)47(38(32)34)31-8-6-5-7-9-31)30-14-19-36(44-23-30)40-46-42(3,4)25-49-40/h5-23H,24-25H2,1-4H3
InChIKeyKCBNJPUCDMEXNO-UHFFFAOYSA-N
MW641.78 g/mol
LogP9.17
Rot. Bonds5

About 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11-phenylbenzo[a]carbazol-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole

2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11-phenylbenzo[a]carbazol-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 135250194) has the molecular formula C42H35N5O2 and a molecular weight of 641.78 g/mol. Its IUPAC name is 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11-phenylbenzo[a]carbazol-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11-phenylbenzo[a]carbazol-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID135250194
Molecular FormulaC42H35N5O2
Molecular Weight641.78 g/mol
Exact Mass641.28
IUPAC Name2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11-phenylbenzo[a]carbazol-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(-c3ccc4c(ccc5c6ccc(-c7ccc(C8=NC(C)(C)CO8)nc7)cc6n(-c6ccccc6)c45)c3)cn2)=N1
InChIInChI=1S/C42H35N5O2/c1-41(2)24-48-39(45-41)35-18-13-29(22-43-35)26-10-15-32-28(20-26)12-17-34-33-16-11-27(21-37(33)47(38(32)34)31-8-6-5-7-9-31)30-14-19-36(44-23-30)40-46-42(3,4)25-49-40/h5-23H,24-25H2,1-4H3
InChIKeyKCBNJPUCDMEXNO-UHFFFAOYSA-N
XLogP9.17
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.78
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11-phenylbenzo[a]carbazol-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11-phenylbenzo[a]carbazol-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11-phenylbenzo[a]carbazol-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole (CID 135250194) is 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11-phenylbenzo[a]carbazol-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11-phenylbenzo[a]carbazol-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11-phenylbenzo[a]carbazol-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2ccc(-c3ccc4c(ccc5c6ccc(-c7ccc(C8=NC(C)(C)CO8)nc7)cc6n(-c6ccccc6)c45)c3)cn2)=N1.
What is the InChIKey of 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11-phenylbenzo[a]carbazol-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is KCBNJPUCDMEXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N5O2/c1-41(2)24-48-39(45-41)35-18-13-29(22-43-35)26-10-15-32-28(20-26)12-17-34-33-16-11-27(21-37(33)47(38(32)34)31-8-6-5-7-9-31)30-14-19-36(44-23-30)40-46-42(3,4)25-49-40/h5-23H,24-25H2,1-4H3.
What are the key properties of 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11-phenylbenzo[a]carbazol-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11-phenylbenzo[a]carbazol-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 641.78 g/mol, XLogP of 9.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11-phenylbenzo[a]carbazol-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 135250194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).