2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole

C94H101N17 — CID 157133385

IUPAC2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c(n1)N1c3ccccc3CC1N2C.CC(C)c1cccc(C(C)C)c1-c1ncc2c(n1)N(C)C1Cc3ccccc3N21.CC(C)c1cncc(C(C)C)c1-c1ncc2c(n1)N(C)C1Cc3ccccc3N21.Cc1ccccc1-c1ncc2c(n1)N(C)C1Cc3ccccc3N21
InChIInChI=1S/2C25H28N4.C24H27N5.C20H18N4/c1-15(2)18-10-8-11-19(16(3)4)23(18)20-14-26-24-25(27-20)29-21-12-7-6-9-17(21)13-22(29)28(24)5;1-15(2)18-10-8-11-19(16(3)4)23(18)24-26-14-21-25(27-24)28(5)22-13-17-9-6-7-12-20(17)29(21)22;1-14(2)17-11-25-12-18(15(3)4)22(17)23-26-13-20-24(27-23)28(5)21-10-16-8-6-7-9-19(16)29(20)21;1-13-7-3-5-9-15(13)19-21-12-17-20(22-19)23(2)18-11-14-8-4-6-10-16(14)24(17)18/h2*6-12,14-16,22H,13H2,1-5H3;6-9,11-15,21H,10H2,1-5H3;3-10,12,18H,11H2,1-2H3
InChIKeyAJIIUVFXJBVEHL-UHFFFAOYSA-N
MW1468.96 g/mol
LogP20.90
Rot. Bonds10

About 2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole

2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole (PubChem CID 157133385) has the molecular formula C94H101N17 and a molecular weight of 1468.96 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole
PubChem CID157133385
Molecular FormulaC94H101N17
Molecular Weight1468.96 g/mol
Exact Mass1467.84
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c(n1)N1c3ccccc3CC1N2C.CC(C)c1cccc(C(C)C)c1-c1ncc2c(n1)N(C)C1Cc3ccccc3N21.CC(C)c1cncc(C(C)C)c1-c1ncc2c(n1)N(C)C1Cc3ccccc3N21.Cc1ccccc1-c1ncc2c(n1)N(C)C1Cc3ccccc3N21
InChIInChI=1S/2C25H28N4.C24H27N5.C20H18N4/c1-15(2)18-10-8-11-19(16(3)4)23(18)20-14-26-24-25(27-20)29-21-12-7-6-9-17(21)13-22(29)28(24)5;1-15(2)18-10-8-11-19(16(3)4)23(18)24-26-14-21-25(27-24)28(5)22-13-17-9-6-7-12-20(17)29(21)22;1-14(2)17-11-25-12-18(15(3)4)22(17)23-26-13-20-24(27-23)28(5)21-10-16-8-6-7-9-19(16)29(20)21;1-13-7-3-5-9-15(13)19-21-12-17-20(22-19)23(2)18-11-14-8-4-6-10-16(14)24(17)18/h2*6-12,14-16,22H,13H2,1-5H3;6-9,11-15,21H,10H2,1-5H3;3-10,12,18H,11H2,1-2H3
InChIKeyAJIIUVFXJBVEHL-UHFFFAOYSA-N
XLogP20.90
TPSA141.93 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001468.96
LogP ≤ 520.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole with MolForge

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Related Compounds

7-methyl-9-(2-methylphenyl)-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 123154019
2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole
CID 158102445
5-[2,6-di(propan-2-yl)phenyl]-1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;tetrakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;9-methyl-7-phenyl-8H-purin-8-ide;tris(1-phenyl-3-phenyl-2H-benzimidazol-2-ide);1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
CID 158954439
9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline
CID 123766754
9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 126497165
8-methyl-4-phenyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
CID 134501809
7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane
CID 145103575
10-methyl-1,4,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
CID 122537360
4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
CID 155033835
4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene
CID 123219390
4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
CID 122644833
3,28-dimethyl-17-methylidene-6-(2-methylphenyl)-3,5,7,10,25,28-hexazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene
CID 129013986

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole (CID 157133385) is 2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole is CC(C)c1cccc(C(C)C)c1-c1cnc2c(n1)N1c3ccccc3CC1N2C.CC(C)c1cccc(C(C)C)c1-c1ncc2c(n1)N(C)C1Cc3ccccc3N21.CC(C)c1cncc(C(C)C)c1-c1ncc2c(n1)N(C)C1Cc3ccccc3N21.Cc1ccccc1-c1ncc2c(n1)N(C)C1Cc3ccccc3N21.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole?
The InChIKey is AJIIUVFXJBVEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H28N4.C24H27N5.C20H18N4/c1-15(2)18-10-8-11-19(16(3)4)23(18)20-14-26-24-25(27-20)29-21-12-7-6-9-17(21)13-22(29)28(24)5;1-15(2)18-10-8-11-19(16(3)4)23(18)24-26-14-21-25(27-24)28(5)22-13-17-9-6-7-12-20(17)29(21)22;1-14(2)17-11-25-12-18(15(3)4)22(17)23-26-13-20-24(27-23)28(5)21-10-16-8-6-7-9-19(16)29(20)21;1-13-7-3-5-9-15(13)19-21-12-17-20(22-19)23(2)18-11-14-8-4-6-10-16(14)24(17)18/h2*6-12,14-16,22H,13H2,1-5H3;6-9,11-15,21H,10H2,1-5H3;3-10,12,18H,11H2,1-2H3.
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole?
2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole has a molecular weight of 1468.96 g/mol, XLogP of 20.90, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole is sourced from PubChem (CID 157133385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).