5-phenyl-2-pyrimidin-2-yl-8-[8-[9-(1,3,5-triazin-2-yl)pyrido[3,4-b]indol-6-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole

C47H27N9O — CID 58501549

IUPAC5-phenyl-2-pyrimidin-2-yl-8-[8-[9-(1,3,5-triazin-2-yl)pyrido[3,4-b]indol-6-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole
SMILESc1ccc(-n2c3ccc(-c4ccc5oc6ccc(-c7ccc8c(c7)c7ccncc7n8-c7ncncn7)cc6c5c4)cc3c3nc(-c4ncccn4)ccc32)cc1
InChIInChI=1S/C47H27N9O/c1-2-5-32(6-3-1)55-40-13-8-29(24-37(40)45-41(55)14-11-38(54-45)46-50-18-4-19-51-46)31-10-16-44-36(23-31)35-22-30(9-15-43(35)57-44)28-7-12-39-34(21-28)33-17-20-48-25-42(33)56(39)47-52-26-49-27-53-47/h1-27H
InChIKeyZJQRKLTUCVVQOM-UHFFFAOYSA-N
MW733.80 g/mol
LogP10.55
Rot. Bonds5

About 5-phenyl-2-pyrimidin-2-yl-8-[8-[9-(1,3,5-triazin-2-yl)pyrido[3,4-b]indol-6-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole

5-phenyl-2-pyrimidin-2-yl-8-[8-[9-(1,3,5-triazin-2-yl)pyrido[3,4-b]indol-6-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole (PubChem CID 58501549) has the molecular formula C47H27N9O and a molecular weight of 733.80 g/mol. Its IUPAC name is 5-phenyl-2-pyrimidin-2-yl-8-[8-[9-(1,3,5-triazin-2-yl)pyrido[3,4-b]indol-6-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name5-phenyl-2-pyrimidin-2-yl-8-[8-[9-(1,3,5-triazin-2-yl)pyrido[3,4-b]indol-6-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole
PubChem CID58501549
Molecular FormulaC47H27N9O
Molecular Weight733.80 g/mol
Exact Mass733.23
IUPAC Name5-phenyl-2-pyrimidin-2-yl-8-[8-[9-(1,3,5-triazin-2-yl)pyrido[3,4-b]indol-6-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole
SMILESc1ccc(-n2c3ccc(-c4ccc5oc6ccc(-c7ccc8c(c7)c7ccncc7n8-c7ncncn7)cc6c5c4)cc3c3nc(-c4ncccn4)ccc32)cc1
InChIInChI=1S/C47H27N9O/c1-2-5-32(6-3-1)55-40-13-8-29(24-37(40)45-41(55)14-11-38(54-45)46-50-18-4-19-51-46)31-10-16-44-36(23-31)35-22-30(9-15-43(35)57-44)28-7-12-39-34(21-28)33-17-20-48-25-42(33)56(39)47-52-26-49-27-53-47/h1-27H
InChIKeyZJQRKLTUCVVQOM-UHFFFAOYSA-N
XLogP10.55
TPSA113.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.80
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-phenyl-2-pyrimidin-2-yl-8-[8-[9-(1,3,5-triazin-2-yl)pyrido[3,4-b]indol-6-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-pyrimidin-2-yl-8-[8-[9-(1,3,5-triazin-2-yl)pyrido[3,4-b]indol-6-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole?
The IUPAC name of 5-phenyl-2-pyrimidin-2-yl-8-[8-[9-(1,3,5-triazin-2-yl)pyrido[3,4-b]indol-6-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole (CID 58501549) is 5-phenyl-2-pyrimidin-2-yl-8-[8-[9-(1,3,5-triazin-2-yl)pyrido[3,4-b]indol-6-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole.
What is the SMILES notation for 5-phenyl-2-pyrimidin-2-yl-8-[8-[9-(1,3,5-triazin-2-yl)pyrido[3,4-b]indol-6-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole?
The canonical SMILES for 5-phenyl-2-pyrimidin-2-yl-8-[8-[9-(1,3,5-triazin-2-yl)pyrido[3,4-b]indol-6-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole is c1ccc(-n2c3ccc(-c4ccc5oc6ccc(-c7ccc8c(c7)c7ccncc7n8-c7ncncn7)cc6c5c4)cc3c3nc(-c4ncccn4)ccc32)cc1.
What is the InChIKey of 5-phenyl-2-pyrimidin-2-yl-8-[8-[9-(1,3,5-triazin-2-yl)pyrido[3,4-b]indol-6-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole?
The InChIKey is ZJQRKLTUCVVQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N9O/c1-2-5-32(6-3-1)55-40-13-8-29(24-37(40)45-41(55)14-11-38(54-45)46-50-18-4-19-51-46)31-10-16-44-36(23-31)35-22-30(9-15-43(35)57-44)28-7-12-39-34(21-28)33-17-20-48-25-42(33)56(39)47-52-26-49-27-53-47/h1-27H.
What are the key properties of 5-phenyl-2-pyrimidin-2-yl-8-[8-[9-(1,3,5-triazin-2-yl)pyrido[3,4-b]indol-6-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole?
5-phenyl-2-pyrimidin-2-yl-8-[8-[9-(1,3,5-triazin-2-yl)pyrido[3,4-b]indol-6-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole has a molecular weight of 733.80 g/mol, XLogP of 10.55, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-pyrimidin-2-yl-8-[8-[9-(1,3,5-triazin-2-yl)pyrido[3,4-b]indol-6-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole is sourced from PubChem (CID 58501549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).