12-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene

C50H29N3OS — CID 118375918

IUPAC12-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
SMILESc1ccc(-c2cc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cc4c(c5ccccc5n4-c4ccccc4)c4c3ccc3c5ccccc5sc34)n2)cc1
InChIInChI=1S/C50H29N3OS/c1-3-13-30(14-4-1)40-29-41(31-23-24-34-33-17-8-11-21-44(33)54-45(34)27-31)52-50(51-40)39-28-43-47(38-19-7-10-20-42(38)53(43)32-15-5-2-6-16-32)48-36(39)25-26-37-35-18-9-12-22-46(35)55-49(37)48/h1-29H
InChIKeyZGEZFGXHNDNDBU-UHFFFAOYSA-N
MW719.87 g/mol
LogP14.00
Rot. Bonds4

About 12-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene

12-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene (PubChem CID 118375918) has the molecular formula C50H29N3OS and a molecular weight of 719.87 g/mol. Its IUPAC name is 12-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name12-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
PubChem CID118375918
Molecular FormulaC50H29N3OS
Molecular Weight719.87 g/mol
Exact Mass719.20
IUPAC Name12-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
SMILESc1ccc(-c2cc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cc4c(c5ccccc5n4-c4ccccc4)c4c3ccc3c5ccccc5sc34)n2)cc1
InChIInChI=1S/C50H29N3OS/c1-3-13-30(14-4-1)40-29-41(31-23-24-34-33-17-8-11-21-44(33)54-45(34)27-31)52-50(51-40)39-28-43-47(38-19-7-10-20-42(38)53(43)32-15-5-2-6-16-32)48-36(39)25-26-37-35-18-9-12-22-46(35)55-49(37)48/h1-29H
InChIKeyZGEZFGXHNDNDBU-UHFFFAOYSA-N
XLogP14.00
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.87
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The IUPAC name of 12-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene (CID 118375918) is 12-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene.
What is the SMILES notation for 12-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The canonical SMILES for 12-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene is c1ccc(-c2cc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cc4c(c5ccccc5n4-c4ccccc4)c4c3ccc3c5ccccc5sc34)n2)cc1.
What is the InChIKey of 12-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The InChIKey is ZGEZFGXHNDNDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3OS/c1-3-13-30(14-4-1)40-29-41(31-23-24-34-33-17-8-11-21-44(33)54-45(34)27-31)52-50(51-40)39-28-43-47(38-19-7-10-20-42(38)53(43)32-15-5-2-6-16-32)48-36(39)25-26-37-35-18-9-12-22-46(35)55-49(37)48/h1-29H.
What are the key properties of 12-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
12-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene has a molecular weight of 719.87 g/mol, XLogP of 14.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 118375918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).