8-methyl-8-[8-methyl-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C52H36N6 — CID 134432440

IUPAC8-methyl-8-[8-methyl-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC1(C2(C)c3cccnc3-c3ncc(-n4c(-c5ccccc5)cc5ccccc54)cc32)c2cccnc2-c2ncc(-n3c(-c4ccccc4)cc4ccccc43)cc21
InChIInChI=1S/C52H36N6/c1-51(39-21-13-25-53-47(39)49-41(51)29-37(31-55-49)57-43-23-11-9-19-35(43)27-45(57)33-15-5-3-6-16-33)52(2)40-22-14-26-54-48(40)50-42(52)30-38(32-56-50)58-44-24-12-10-20-36(44)28-46(58)34-17-7-4-8-18-34/h3-32H,1-2H3
InChIKeyWHIBSHGDBXMLMT-UHFFFAOYSA-N
MW744.90 g/mol
LogP11.76
Rot. Bonds5

About 8-methyl-8-[8-methyl-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-methyl-8-[8-methyl-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 134432440) has the molecular formula C52H36N6 and a molecular weight of 744.90 g/mol. Its IUPAC name is 8-methyl-8-[8-methyl-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-methyl-8-[8-methyl-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID134432440
Molecular FormulaC52H36N6
Molecular Weight744.90 g/mol
Exact Mass744.30
IUPAC Name8-methyl-8-[8-methyl-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC1(C2(C)c3cccnc3-c3ncc(-n4c(-c5ccccc5)cc5ccccc54)cc32)c2cccnc2-c2ncc(-n3c(-c4ccccc4)cc4ccccc43)cc21
InChIInChI=1S/C52H36N6/c1-51(39-21-13-25-53-47(39)49-41(51)29-37(31-55-49)57-43-23-11-9-19-35(43)27-45(57)33-15-5-3-6-16-33)52(2)40-22-14-26-54-48(40)50-42(52)30-38(32-56-50)58-44-24-12-10-20-36(44)28-46(58)34-17-7-4-8-18-34/h3-32H,1-2H3
InChIKeyWHIBSHGDBXMLMT-UHFFFAOYSA-N
XLogP11.76
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.90
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-methyl-8-[8-methyl-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-8-[8-methyl-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-methyl-8-[8-methyl-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 134432440) is 8-methyl-8-[8-methyl-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-methyl-8-[8-methyl-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-methyl-8-[8-methyl-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CC1(C2(C)c3cccnc3-c3ncc(-n4c(-c5ccccc5)cc5ccccc54)cc32)c2cccnc2-c2ncc(-n3c(-c4ccccc4)cc4ccccc43)cc21.
What is the InChIKey of 8-methyl-8-[8-methyl-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is WHIBSHGDBXMLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N6/c1-51(39-21-13-25-53-47(39)49-41(51)29-37(31-55-49)57-43-23-11-9-19-35(43)27-45(57)33-15-5-3-6-16-33)52(2)40-22-14-26-54-48(40)50-42(52)30-38(32-56-50)58-44-24-12-10-20-36(44)28-46(58)34-17-7-4-8-18-34/h3-32H,1-2H3.
What are the key properties of 8-methyl-8-[8-methyl-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-methyl-8-[8-methyl-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 744.90 g/mol, XLogP of 11.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-8-[8-methyl-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(2-phenylindol-1-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 134432440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).