18-[4-[2,6-di(propan-2-yl)phenyl]-2,4-dihydroimidazol-3-ium-2-id-3-yl]-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-16-isocyano-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-7-carbonitrile

C50H44N6O2 — CID 156627366

IUPAC18-[4-[2,6-di(propan-2-yl)phenyl]-2,4-dihydroimidazol-3-ium-2-id-3-yl]-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-16-isocyano-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-7-carbonitrile
SMILES[C-]#[N+]c1cc([N+]2=[C-]N=CC2c2c(C(C)C)cccc2C(C)C)cc2c1oc1ccc3oc4c(C#N)cc(-n5cc(-c6c(C(C)C)cccc6C(C)C)cn5)cc4c3c12
InChIInChI=1S/C50H44N6O2/c1-27(2)35-12-10-13-36(28(3)4)45(35)32-23-54-56(25-32)34-18-31(22-51)49-39(20-34)47-43(57-49)16-17-44-48(47)40-19-33(21-41(52-9)50(40)58-44)55-26-53-24-42(55)46-37(29(5)6)14-11-15-38(46)30(7)8/h10-21,23-25,27-30,42H,1-8H3
InChIKeyVUBYYFCBWAWSFO-UHFFFAOYSA-N
MW760.94 g/mol
LogP13.63
Rot. Bonds8

About 18-[4-[2,6-di(propan-2-yl)phenyl]-2,4-dihydroimidazol-3-ium-2-id-3-yl]-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-16-isocyano-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-7-carbonitrile

18-[4-[2,6-di(propan-2-yl)phenyl]-2,4-dihydroimidazol-3-ium-2-id-3-yl]-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-16-isocyano-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-7-carbonitrile (PubChem CID 156627366) has the molecular formula C50H44N6O2 and a molecular weight of 760.94 g/mol. Its IUPAC name is 18-[4-[2,6-di(propan-2-yl)phenyl]-2,4-dihydroimidazol-3-ium-2-id-3-yl]-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-16-isocyano-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-7-carbonitrile.

Molecular Properties

Compound Name18-[4-[2,6-di(propan-2-yl)phenyl]-2,4-dihydroimidazol-3-ium-2-id-3-yl]-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-16-isocyano-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-7-carbonitrile
PubChem CID156627366
Molecular FormulaC50H44N6O2
Molecular Weight760.94 g/mol
Exact Mass760.35
IUPAC Name18-[4-[2,6-di(propan-2-yl)phenyl]-2,4-dihydroimidazol-3-ium-2-id-3-yl]-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-16-isocyano-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-7-carbonitrile
SMILES[C-]#[N+]c1cc([N+]2=[C-]N=CC2c2c(C(C)C)cccc2C(C)C)cc2c1oc1ccc3oc4c(C#N)cc(-n5cc(-c6c(C(C)C)cccc6C(C)C)cn5)cc4c3c12
InChIInChI=1S/C50H44N6O2/c1-27(2)35-12-10-13-36(28(3)4)45(35)32-23-54-56(25-32)34-18-31(22-51)49-39(20-34)47-43(57-49)16-17-44-48(47)40-19-33(21-41(52-9)50(40)58-44)55-26-53-24-42(55)46-37(29(5)6)14-11-15-38(46)30(7)8/h10-21,23-25,27-30,42H,1-8H3
InChIKeyVUBYYFCBWAWSFO-UHFFFAOYSA-N
XLogP13.63
TPSA87.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.94
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 18-[4-[2,6-di(propan-2-yl)phenyl]-2,4-dihydroimidazol-3-ium-2-id-3-yl]-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-16-isocyano-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-7-carbonitrile?
The IUPAC name of 18-[4-[2,6-di(propan-2-yl)phenyl]-2,4-dihydroimidazol-3-ium-2-id-3-yl]-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-16-isocyano-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-7-carbonitrile (CID 156627366) is 18-[4-[2,6-di(propan-2-yl)phenyl]-2,4-dihydroimidazol-3-ium-2-id-3-yl]-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-16-isocyano-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-7-carbonitrile.
What is the SMILES notation for 18-[4-[2,6-di(propan-2-yl)phenyl]-2,4-dihydroimidazol-3-ium-2-id-3-yl]-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-16-isocyano-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-7-carbonitrile?
The canonical SMILES for 18-[4-[2,6-di(propan-2-yl)phenyl]-2,4-dihydroimidazol-3-ium-2-id-3-yl]-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-16-isocyano-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-7-carbonitrile is [C-]#[N+]c1cc([N+]2=[C-]N=CC2c2c(C(C)C)cccc2C(C)C)cc2c1oc1ccc3oc4c(C#N)cc(-n5cc(-c6c(C(C)C)cccc6C(C)C)cn5)cc4c3c12.
What is the InChIKey of 18-[4-[2,6-di(propan-2-yl)phenyl]-2,4-dihydroimidazol-3-ium-2-id-3-yl]-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-16-isocyano-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-7-carbonitrile?
The InChIKey is VUBYYFCBWAWSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N6O2/c1-27(2)35-12-10-13-36(28(3)4)45(35)32-23-54-56(25-32)34-18-31(22-51)49-39(20-34)47-43(57-49)16-17-44-48(47)40-19-33(21-41(52-9)50(40)58-44)55-26-53-24-42(55)46-37(29(5)6)14-11-15-38(46)30(7)8/h10-21,23-25,27-30,42H,1-8H3.
What are the key properties of 18-[4-[2,6-di(propan-2-yl)phenyl]-2,4-dihydroimidazol-3-ium-2-id-3-yl]-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-16-isocyano-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-7-carbonitrile?
18-[4-[2,6-di(propan-2-yl)phenyl]-2,4-dihydroimidazol-3-ium-2-id-3-yl]-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-16-isocyano-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-7-carbonitrile has a molecular weight of 760.94 g/mol, XLogP of 13.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-[2,6-di(propan-2-yl)phenyl]-2,4-dihydroimidazol-3-ium-2-id-3-yl]-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-16-isocyano-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-7-carbonitrile is sourced from PubChem (CID 156627366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).