[(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane

C60H42B2N10O2S2 — CID 147778751

IUPAC[(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane
SMILESCc1nc2cc3nc(/C(c4ncccn4)=c4/c5c(C)n(B(c6ccccc6)c6ccccc6)/c(=C(/c6ncccn6)c6nc7cc8nc(C)oc8cc7s6)c5c(C)n4B(c4ccccc4)c4ccccc4)sc3cc2o1
InChIInChI=1S/C60H42B2N10O2S2/c1-35-51-52(56(71(35)61(39-19-9-5-10-20-39)40-21-11-6-12-22-40)54(58-65-29-18-30-66-58)60-70-46-32-44-48(34-50(46)76-60)74-38(4)68-44)36(2)72(62(41-23-13-7-14-24-41)42-25-15-8-16-26-42)55(51)53(57-63-27-17-28-64-57)59-69-45-31-43-47(33-49(45)75-59)73-37(3)67-43/h5-34H,1-4H3/b55-53-,56-54-
InChIKeyHHJDHFHJOGLNPE-CGZGRQOMSA-N
MW1020.82 g/mol
LogP8.56
Rot. Bonds10

About [(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane

[(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane (PubChem CID 147778751) has the molecular formula C60H42B2N10O2S2 and a molecular weight of 1020.82 g/mol. Its IUPAC name is [(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane.

Molecular Properties

Compound Name[(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane
PubChem CID147778751
Molecular FormulaC60H42B2N10O2S2
Molecular Weight1020.82 g/mol
Exact Mass1020.31
IUPAC Name[(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane
SMILESCc1nc2cc3nc(/C(c4ncccn4)=c4/c5c(C)n(B(c6ccccc6)c6ccccc6)/c(=C(/c6ncccn6)c6nc7cc8nc(C)oc8cc7s6)c5c(C)n4B(c4ccccc4)c4ccccc4)sc3cc2o1
InChIInChI=1S/C60H42B2N10O2S2/c1-35-51-52(56(71(35)61(39-19-9-5-10-20-39)40-21-11-6-12-22-40)54(58-65-29-18-30-66-58)60-70-46-32-44-48(34-50(46)76-60)74-38(4)68-44)36(2)72(62(41-23-13-7-14-24-41)42-25-15-8-16-26-42)55(51)53(57-63-27-17-28-64-57)59-69-45-31-43-47(33-49(45)75-59)73-37(3)67-43/h5-34H,1-4H3/b55-53-,56-54-
InChIKeyHHJDHFHJOGLNPE-CGZGRQOMSA-N
XLogP8.56
TPSA139.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.82
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane?
The IUPAC name of [(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane (CID 147778751) is [(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane.
What is the SMILES notation for [(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane?
The canonical SMILES for [(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane is Cc1nc2cc3nc(/C(c4ncccn4)=c4/c5c(C)n(B(c6ccccc6)c6ccccc6)/c(=C(/c6ncccn6)c6nc7cc8nc(C)oc8cc7s6)c5c(C)n4B(c4ccccc4)c4ccccc4)sc3cc2o1.
What is the InChIKey of [(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane?
The InChIKey is HHJDHFHJOGLNPE-CGZGRQOMSA-N. The full InChI is InChI=1S/C60H42B2N10O2S2/c1-35-51-52(56(71(35)61(39-19-9-5-10-20-39)40-21-11-6-12-22-40)54(58-65-29-18-30-66-58)60-70-46-32-44-48(34-50(46)76-60)74-38(4)68-44)36(2)72(62(41-23-13-7-14-24-41)42-25-15-8-16-26-42)55(51)53(57-63-27-17-28-64-57)59-69-45-31-43-47(33-49(45)75-59)73-37(3)67-43/h5-34H,1-4H3/b55-53-,56-54-.
What are the key properties of [(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane?
[(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane has a molecular weight of 1020.82 g/mol, XLogP of 8.56, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane is sourced from PubChem (CID 147778751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).