3,3-dimethyl-1-phenyl-4H-isoquinoline;3,3-dimethyl-1-phenylisoquinolin-4-one;1-(4-fluorobenzene-6-id-1-yl)-3,4-dihydroisoquinoline;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);4-phenyl-2H-1,3-benzoxazine;3,3,4,4-tetramethyl-1-phenylisoquinoline

C107H116FIr5N5O12 — CID 161289244

IUPAC3,3-dimethyl-1-phenyl-4H-isoquinoline;3,3-dimethyl-1-phenylisoquinolin-4-one;1-(4-fluorobenzene-6-id-1-yl)-3,4-dihydroisoquinoline;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);4-phenyl-2H-1,3-benzoxazine;3,3,4,4-tetramethyl-1-phenylisoquinoline
SMILESCC1(C)Cc2ccccc2C(c2[c-]cccc2)=N1.CC1(C)N=C(c2[c-]cccc2)c2ccccc2C1(C)C.CC1(C)N=C(c2[c-]cccc2)c2ccccc2C1=O.Fc1c[c-]c(C2=NCCc3ccccc32)cc1.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1C1=NCOc2ccccc21
InChIInChI=1S/C19H20N.C17H14NO.C17H16N.C15H11FN.C14H10NO.5C5H8O2.5Ir/c1-18(2)16-13-9-8-12-15(16)17(20-19(18,3)4)14-10-6-5-7-11-14;1-17(2)16(19)14-11-7-6-10-13(14)15(18-17)12-8-4-3-5-9-12;1-17(2)12-14-10-6-7-11-15(14)16(18-17)13-8-4-3-5-9-13;16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;1-2-6-11(7-3-1)14-12-8-4-5-9-13(12)16-10-15-14;5*1-4(6)3-5(2)7;;;;;/h5-10,12-13H,1-4H3;3-8,10-11H,1-2H3;3-8,10-11H,12H2,1-2H3;1-5,7-8H,9-10H2;1-6,8-9H,10H2;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;/p+5
InChIKeyDIGOANPWESIGRO-UHFFFAOYSA-S
MW2644.21 g/mol
LogP22.10
Rot. Bonds10

About 3,3-dimethyl-1-phenyl-4H-isoquinoline;3,3-dimethyl-1-phenylisoquinolin-4-one;1-(4-fluorobenzene-6-id-1-yl)-3,4-dihydroisoquinoline;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);4-phenyl-2H-1,3-benzoxazine;3,3,4,4-tetramethyl-1-phenylisoquinoline

3,3-dimethyl-1-phenyl-4H-isoquinoline;3,3-dimethyl-1-phenylisoquinolin-4-one;1-(4-fluorobenzene-6-id-1-yl)-3,4-dihydroisoquinoline;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);4-phenyl-2H-1,3-benzoxazine;3,3,4,4-tetramethyl-1-phenylisoquinoline (PubChem CID 161289244) has the molecular formula C107H116FIr5N5O12 and a molecular weight of 2644.21 g/mol. Its IUPAC name is 3,3-dimethyl-1-phenyl-4H-isoquinoline;3,3-dimethyl-1-phenylisoquinolin-4-one;1-(4-fluorobenzene-6-id-1-yl)-3,4-dihydroisoquinoline;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);4-phenyl-2H-1,3-benzoxazine;3,3,4,4-tetramethyl-1-phenylisoquinoline.

Molecular Properties

Compound Name3,3-dimethyl-1-phenyl-4H-isoquinoline;3,3-dimethyl-1-phenylisoquinolin-4-one;1-(4-fluorobenzene-6-id-1-yl)-3,4-dihydroisoquinoline;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);4-phenyl-2H-1,3-benzoxazine;3,3,4,4-tetramethyl-1-phenylisoquinoline
PubChem CID161289244
Molecular FormulaC107H116FIr5N5O12
Molecular Weight2644.21 g/mol
Exact Mass2646.68
IUPAC Name3,3-dimethyl-1-phenyl-4H-isoquinoline;3,3-dimethyl-1-phenylisoquinolin-4-one;1-(4-fluorobenzene-6-id-1-yl)-3,4-dihydroisoquinoline;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);4-phenyl-2H-1,3-benzoxazine;3,3,4,4-tetramethyl-1-phenylisoquinoline
SMILESCC1(C)Cc2ccccc2C(c2[c-]cccc2)=N1.CC1(C)N=C(c2[c-]cccc2)c2ccccc2C1(C)C.CC1(C)N=C(c2[c-]cccc2)c2ccccc2C1=O.Fc1c[c-]c(C2=NCCc3ccccc32)cc1.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1C1=NCOc2ccccc21
InChIInChI=1S/C19H20N.C17H14NO.C17H16N.C15H11FN.C14H10NO.5C5H8O2.5Ir/c1-18(2)16-13-9-8-12-15(16)17(20-19(18,3)4)14-10-6-5-7-11-14;1-17(2)16(19)14-11-7-6-10-13(14)15(18-17)12-8-4-3-5-9-12;1-17(2)12-14-10-6-7-11-15(14)16(18-17)13-8-4-3-5-9-13;16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;1-2-6-11(7-3-1)14-12-8-4-5-9-13(12)16-10-15-14;5*1-4(6)3-5(2)7;;;;;/h5-10,12-13H,1-4H3;3-8,10-11H,1-2H3;3-8,10-11H,12H2,1-2H3;1-5,7-8H,9-10H2;1-6,8-9H,10H2;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;/p+5
InChIKeyDIGOANPWESIGRO-UHFFFAOYSA-S
XLogP22.10
TPSA296.25 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002644.21
LogP ≤ 522.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-phenyl-4H-isoquinoline;3,3-dimethyl-1-phenylisoquinolin-4-one;1-(4-fluorobenzene-6-id-1-yl)-3,4-dihydroisoquinoline;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);4-phenyl-2H-1,3-benzoxazine;3,3,4,4-tetramethyl-1-phenylisoquinoline?
The IUPAC name of 3,3-dimethyl-1-phenyl-4H-isoquinoline;3,3-dimethyl-1-phenylisoquinolin-4-one;1-(4-fluorobenzene-6-id-1-yl)-3,4-dihydroisoquinoline;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);4-phenyl-2H-1,3-benzoxazine;3,3,4,4-tetramethyl-1-phenylisoquinoline (CID 161289244) is 3,3-dimethyl-1-phenyl-4H-isoquinoline;3,3-dimethyl-1-phenylisoquinolin-4-one;1-(4-fluorobenzene-6-id-1-yl)-3,4-dihydroisoquinoline;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);4-phenyl-2H-1,3-benzoxazine;3,3,4,4-tetramethyl-1-phenylisoquinoline.
What is the SMILES notation for 3,3-dimethyl-1-phenyl-4H-isoquinoline;3,3-dimethyl-1-phenylisoquinolin-4-one;1-(4-fluorobenzene-6-id-1-yl)-3,4-dihydroisoquinoline;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);4-phenyl-2H-1,3-benzoxazine;3,3,4,4-tetramethyl-1-phenylisoquinoline?
The canonical SMILES for 3,3-dimethyl-1-phenyl-4H-isoquinoline;3,3-dimethyl-1-phenylisoquinolin-4-one;1-(4-fluorobenzene-6-id-1-yl)-3,4-dihydroisoquinoline;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);4-phenyl-2H-1,3-benzoxazine;3,3,4,4-tetramethyl-1-phenylisoquinoline is CC1(C)Cc2ccccc2C(c2[c-]cccc2)=N1.CC1(C)N=C(c2[c-]cccc2)c2ccccc2C1(C)C.CC1(C)N=C(c2[c-]cccc2)c2ccccc2C1=O.Fc1c[c-]c(C2=NCCc3ccccc32)cc1.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1C1=NCOc2ccccc21.
What is the InChIKey of 3,3-dimethyl-1-phenyl-4H-isoquinoline;3,3-dimethyl-1-phenylisoquinolin-4-one;1-(4-fluorobenzene-6-id-1-yl)-3,4-dihydroisoquinoline;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);4-phenyl-2H-1,3-benzoxazine;3,3,4,4-tetramethyl-1-phenylisoquinoline?
The InChIKey is DIGOANPWESIGRO-UHFFFAOYSA-S. The full InChI is InChI=1S/C19H20N.C17H14NO.C17H16N.C15H11FN.C14H10NO.5C5H8O2.5Ir/c1-18(2)16-13-9-8-12-15(16)17(20-19(18,3)4)14-10-6-5-7-11-14;1-17(2)16(19)14-11-7-6-10-13(14)15(18-17)12-8-4-3-5-9-12;1-17(2)12-14-10-6-7-11-15(14)16(18-17)13-8-4-3-5-9-13;16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;1-2-6-11(7-3-1)14-12-8-4-5-9-13(12)16-10-15-14;5*1-4(6)3-5(2)7;;;;;/h5-10,12-13H,1-4H3;3-8,10-11H,1-2H3;3-8,10-11H,12H2,1-2H3;1-5,7-8H,9-10H2;1-6,8-9H,10H2;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;/p+5.
What are the key properties of 3,3-dimethyl-1-phenyl-4H-isoquinoline;3,3-dimethyl-1-phenylisoquinolin-4-one;1-(4-fluorobenzene-6-id-1-yl)-3,4-dihydroisoquinoline;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);4-phenyl-2H-1,3-benzoxazine;3,3,4,4-tetramethyl-1-phenylisoquinoline?
3,3-dimethyl-1-phenyl-4H-isoquinoline;3,3-dimethyl-1-phenylisoquinolin-4-one;1-(4-fluorobenzene-6-id-1-yl)-3,4-dihydroisoquinoline;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);4-phenyl-2H-1,3-benzoxazine;3,3,4,4-tetramethyl-1-phenylisoquinoline has a molecular weight of 2644.21 g/mol, XLogP of 22.10, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-phenyl-4H-isoquinoline;3,3-dimethyl-1-phenylisoquinolin-4-one;1-(4-fluorobenzene-6-id-1-yl)-3,4-dihydroisoquinoline;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);4-phenyl-2H-1,3-benzoxazine;3,3,4,4-tetramethyl-1-phenylisoquinoline is sourced from PubChem (CID 161289244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).