3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold

C94H114Au2N6-2 — CID 171723141

IUPAC3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold
SMILESCC(C)(C)c1ccc2[n-]c3ccc(C(C)(C)C)cc3c2c1.CC(C)(C)c1ccc2[n-]c3ccc(C(C)(C)C)cc3c2c1.Cc1cccc(C(C)C)c1N1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)Cc2cc3c(cc21)C[N+](c1c(C(C)C)cccc1C(C)C)=[C-]N3c1c(C)cccc1C(C)C.[Au].[Au]
InChIInChI=1S/C54H66N4.2C20H24N.2Au/c1-33(2)43-21-15-19-39(13)51(43)57-31-55(53-45(35(5)6)23-17-24-46(53)36(7)8)29-41-28-50-42(27-49(41)57)30-56(54-47(37(9)10)25-18-26-48(54)38(11)12)32-58(50)52-40(14)20-16-22-44(52)34(3)4;2*1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17;;/h15-28,33-38H,29-30H2,1-14H3;2*7-12H,1-6H3;;/q;2*-1;;
InChIKeyAJTAHTHDCCKNTN-UHFFFAOYSA-N
MW1721.92 g/mol
LogP25.93
Rot. Bonds10

About 3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold

3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold (PubChem CID 171723141) has the molecular formula C94H114Au2N6-2 and a molecular weight of 1721.92 g/mol. Its IUPAC name is 3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold.

Molecular Properties

Compound Name3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold
PubChem CID171723141
Molecular FormulaC94H114Au2N6-2
Molecular Weight1721.92 g/mol
Exact Mass1720.84
IUPAC Name3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold
SMILESCC(C)(C)c1ccc2[n-]c3ccc(C(C)(C)C)cc3c2c1.CC(C)(C)c1ccc2[n-]c3ccc(C(C)(C)C)cc3c2c1.Cc1cccc(C(C)C)c1N1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)Cc2cc3c(cc21)C[N+](c1c(C(C)C)cccc1C(C)C)=[C-]N3c1c(C)cccc1C(C)C.[Au].[Au]
InChIInChI=1S/C54H66N4.2C20H24N.2Au/c1-33(2)43-21-15-19-39(13)51(43)57-31-55(53-45(35(5)6)23-17-24-46(53)36(7)8)29-41-28-50-42(27-49(41)57)30-56(54-47(37(9)10)25-18-26-48(54)38(11)12)32-58(50)52-40(14)20-16-22-44(52)34(3)4;2*1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17;;/h15-28,33-38H,29-30H2,1-14H3;2*7-12H,1-6H3;;/q;2*-1;;
InChIKeyAJTAHTHDCCKNTN-UHFFFAOYSA-N
XLogP25.93
TPSA40.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001721.92
LogP ≤ 525.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold with MolForge

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Related Compounds

3,6,8-tris[2,6-di(propan-2-yl)phenyl]-1-(2-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide
CID 177115052
dicopper;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);3-carbazol-9-id-3-ylcarbazol-9-ide
CID 155762677
sodium;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ide);carbazol-9-ide;chlorogold;9H-fluorene;gold;2-methylpropan-2-olate
CID 162273315
23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold
CID 162771598
CID 163486206
CID 163486206
2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium
CID 158993057
2-methyl-1-[4-(2-methyl-6-propan-2-ylphenyl)piperazin-1-yl]propan-1-one
CID 113076400
(2E)-2-[1,3-bis(4-tert-butylphenyl)-5-methyl-6-propan-2-ylbenzimidazol-2-ylidene]-1,3-bis(4-tert-butylphenyl)-5-methyl-6-propan-2-ylbenzimidazole
CID 129174972
6-tert-butyl-4-propan-2-ylisoquinoline
CID 138650094
1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium
CID 157280383
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole
CID 159633968

Frequently Asked Questions

What is the IUPAC name of 3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold?
The IUPAC name of 3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold (CID 171723141) is 3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold.
What is the SMILES notation for 3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold?
The canonical SMILES for 3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold is CC(C)(C)c1ccc2[n-]c3ccc(C(C)(C)C)cc3c2c1.CC(C)(C)c1ccc2[n-]c3ccc(C(C)(C)C)cc3c2c1.Cc1cccc(C(C)C)c1N1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)Cc2cc3c(cc21)C[N+](c1c(C(C)C)cccc1C(C)C)=[C-]N3c1c(C)cccc1C(C)C.[Au].[Au].
What is the InChIKey of 3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold?
The InChIKey is AJTAHTHDCCKNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66N4.2C20H24N.2Au/c1-33(2)43-21-15-19-39(13)51(43)57-31-55(53-45(35(5)6)23-17-24-46(53)36(7)8)29-41-28-50-42(27-49(41)57)30-56(54-47(37(9)10)25-18-26-48(54)38(11)12)32-58(50)52-40(14)20-16-22-44(52)34(3)4;2*1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17;;/h15-28,33-38H,29-30H2,1-14H3;2*7-12H,1-6H3;;/q;2*-1;;.
What are the key properties of 3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold?
3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold has a molecular weight of 1721.92 g/mol, XLogP of 25.93, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis[2,6-di(propan-2-yl)phenyl]-1,6-bis(2-methyl-6-propan-2-ylphenyl)-2,4,7,9-tetrahydropyrimido[4,5-g]quinazoline-3,8-diium-2,7-diide;bis(3,6-ditert-butylcarbazol-9-ide);gold is sourced from PubChem (CID 171723141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).