5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole

C39H39N5 — CID 126760112

IUPAC5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole
SMILESCc1cc(C)c(-n2ccc3c2-c2ccccc2C2CC=C(c4ccccc4N4c5ncncc5N(C)C4C)CC32C)c(C)c1
InChIInChI=1S/C39H39N5/c1-24-19-25(2)36(26(3)20-24)43-18-17-33-37(43)31-13-8-7-12-30(31)32-16-15-28(21-39(32,33)5)29-11-9-10-14-34(29)44-27(4)42(6)35-22-40-23-41-38(35)44/h7-15,17-20,22-23,27,32H,16,21H2,1-6H3
InChIKeySVKAEXZUCHJUIW-UHFFFAOYSA-N
MW577.78 g/mol
LogP9.03
Rot. Bonds3

About 5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole

5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole (PubChem CID 126760112) has the molecular formula C39H39N5 and a molecular weight of 577.78 g/mol. Its IUPAC name is 5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole.

Molecular Properties

Compound Name5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole
PubChem CID126760112
Molecular FormulaC39H39N5
Molecular Weight577.78 g/mol
Exact Mass577.32
IUPAC Name5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole
SMILESCc1cc(C)c(-n2ccc3c2-c2ccccc2C2CC=C(c4ccccc4N4c5ncncc5N(C)C4C)CC32C)c(C)c1
InChIInChI=1S/C39H39N5/c1-24-19-25(2)36(26(3)20-24)43-18-17-33-37(43)31-13-8-7-12-30(31)32-16-15-28(21-39(32,33)5)29-11-9-10-14-34(29)44-27(4)42(6)35-22-40-23-41-38(35)44/h7-15,17-20,22-23,27,32H,16,21H2,1-6H3
InChIKeySVKAEXZUCHJUIW-UHFFFAOYSA-N
XLogP9.03
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.78
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole?
The IUPAC name of 5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole (CID 126760112) is 5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole.
What is the SMILES notation for 5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole?
The canonical SMILES for 5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole is Cc1cc(C)c(-n2ccc3c2-c2ccccc2C2CC=C(c4ccccc4N4c5ncncc5N(C)C4C)CC32C)c(C)c1.
What is the InChIKey of 5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole?
The InChIKey is SVKAEXZUCHJUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N5/c1-24-19-25(2)36(26(3)20-24)43-18-17-33-37(43)31-13-8-7-12-30(31)32-16-15-28(21-39(32,33)5)29-11-9-10-14-34(29)44-27(4)42(6)35-22-40-23-41-38(35)44/h7-15,17-20,22-23,27,32H,16,21H2,1-6H3.
What are the key properties of 5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole?
5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole has a molecular weight of 577.78 g/mol, XLogP of 9.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole is sourced from PubChem (CID 126760112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).