1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;4-hydroxypent-3-en-2-one;tris(iridium);nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine

C179H126F6Ir3N6O2-4 — CID 158267636

About 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;4-hydroxypent-3-en-2-one;tris(iridium);nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine

1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;4-hydroxypent-3-en-2-one;tris(iridium);nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine (PubChem CID 158267636) has the molecular formula C179H126F6Ir3N6O2-4 and a molecular weight of 3083.66 g/mol. Its IUPAC name is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;4-hydroxypent-3-en-2-one;tris(iridium);nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine.

Molecular Properties

• Compound Name: 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;4-hydroxypent-3-en-2-one;tris(iridium);nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
• PubChem CID: 158267636
• Molecular Formula: C179H126F6Ir3N6O2-4
• Molecular Weight: 3083.66 g/mol
• Exact Mass: 3083.88
• IUPAC Name: 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;4-hydroxypent-3-en-2-one;tris(iridium);nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
• SMILES: C#CC#CC.C#CC#CC#C.C#CC#CC#CC.C#CC#CC#CC#CC.C(=C/c1ccc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)cc1)\c1ccc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)cc1.CC#CC#CC#CC.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.Fc1[c-]c(-c2nccc3ccccc23)cc(F)c1.Fc1c[c-]c(-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir].[Ir].[Ir].c1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1
• InChI: InChI=1S/C54H38N2.C38H28N2.C19H18N.C15H8F2N.C13H6F4.C9H4.C8H6.C7H4.C6H2.C5H8O2.C5H4.3Ir/c1-5-13-45-35-51(31-23-41(45)9-1)55(52-32-24-42-10-2-6-14-46(42)36-52)49-27-19-39(20-28-49)17-18-40-21-29-50(30-22-40)56(53-33-25-43-11-3-7-15-47(43)37-53)54-34-26-44-12-4-8-16-48(44)38-54;1-5-17-29(18-6-1)39(30-19-7-2-8-20-30)37-33-25-13-15-27-35(33)38(36-28-16-14-26-34(36)37)40(31-21-9-3-10-22-31)32-23-11-4-12-24-32;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;16-12-7-11(8-13(17)9-12)15-14-4-2-1-3-10(14)5-6-18-15;14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15,16)17;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-4(6)3-5(2)7;1-3-5-4-2;;;/h1-38H;1-28H;4-8,10-13H,1-3H3;1-7,9H;1,3,5-8H;1H,2H3;1-2H3;1H,2H3;1-2H;3,6H,1-2H3;1H,2H3;;;/q;;2*-1;-2;;;;;;;;;/b18-17+
• InChIKey: JZUGGNHSKVQLRO-BEHSCFRISA-N
• XLogP: 43.69
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3083.66
LogP ≤ 5	43.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;4-hydroxypent-3-en-2-one;tris(iridium);nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?

The IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;4-hydroxypent-3-en-2-one;tris(iridium);nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine (CID 158267636) is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;4-hydroxypent-3-en-2-one;tris(iridium);nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine.

What is the SMILES notation for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;4-hydroxypent-3-en-2-one;tris(iridium);nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?

The canonical SMILES for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;4-hydroxypent-3-en-2-one;tris(iridium);nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine is C#CC#CC.C#CC#CC#C.C#CC#CC#CC.C#CC#CC#CC#CC.C(=C/c1ccc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)cc1)\c1ccc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)cc1.CC#CC#CC#CC.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.Fc1[c-]c(-c2nccc3ccccc23)cc(F)c1.Fc1c[c-]c(-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir].[Ir].[Ir].c1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1.

What is the InChIKey of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;4-hydroxypent-3-en-2-one;tris(iridium);nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?

The InChIKey is JZUGGNHSKVQLRO-BEHSCFRISA-N. The full InChI is InChI=1S/C54H38N2.C38H28N2.C19H18N.C15H8F2N.C13H6F4.C9H4.C8H6.C7H4.C6H2.C5H8O2.C5H4.3Ir/c1-5-13-45-35-51(31-23-41(45)9-1)55(52-32-24-42-10-2-6-14-46(42)36-52)49-27-19-39(20-28-49)17-18-40-21-29-50(30-22-40)56(53-33-25-43-11-3-7-15-47(43)37-53)54-34-26-44-12-4-8-16-48(44)38-54;1-5-17-29(18-6-1)39(30-19-7-2-8-20-30)37-33-25-13-15-27-35(33)38(36-28-16-14-26-34(36)37)40(31-21-9-3-10-22-31)32-23-11-4-12-24-32;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;16-12-7-11(8-13(17)9-12)15-14-4-2-1-3-10(14)5-6-18-15;14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15,16)17;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-4(6)3-5(2)7;1-3-5-4-2;;;/h1-38H;1-28H;4-8,10-13H,1-3H3;1-7,9H;1,3,5-8H;1H,2H3;1-2H3;1H,2H3;1-2H;3,6H,1-2H3;1H,2H3;;;/q;;2*-1;-2;;;;;;;;;/b18-17+;;;;;;;;;;;;;.

What are the key properties of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;4-hydroxypent-3-en-2-one;tris(iridium);nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?

1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;4-hydroxypent-3-en-2-one;tris(iridium);nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine has a molecular weight of 3083.66 g/mol, XLogP of 43.69, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;4-hydroxypent-3-en-2-one;tris(iridium);nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine is sourced from PubChem (CID 158267636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).