2-(9,9-dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine

C51H31N3OS — CID 134224675

IUPAC2-(9,9-dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc4c(nc3-n3c5cc6sc7c8ccccc8ccc7c6cc5c5c6ccccc6ccc53)oc3ccccc34)cc21
InChIInChI=1S/C51H31N3OS/c1-51(2)39-17-9-7-15-33(39)34-22-20-30(25-40(34)51)46-49(53-50-47(52-46)36-16-8-10-18-43(36)55-50)54-41-24-21-28-11-3-5-13-31(28)45(41)38-26-37-35-23-19-29-12-4-6-14-32(29)48(35)56-44(37)27-42(38)54/h3-27H,1-2H3
InChIKeyMVCRPUKQQCFXCI-UHFFFAOYSA-N
MW733.90 g/mol
LogP14.12
Rot. Bonds2

About 2-(9,9-dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine

2-(9,9-dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine (PubChem CID 134224675) has the molecular formula C51H31N3OS and a molecular weight of 733.90 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine
PubChem CID134224675
Molecular FormulaC51H31N3OS
Molecular Weight733.90 g/mol
Exact Mass733.22
IUPAC Name2-(9,9-dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc4c(nc3-n3c5cc6sc7c8ccccc8ccc7c6cc5c5c6ccccc6ccc53)oc3ccccc34)cc21
InChIInChI=1S/C51H31N3OS/c1-51(2)39-17-9-7-15-33(39)34-22-20-30(25-40(34)51)46-49(53-50-47(52-46)36-16-8-10-18-43(36)55-50)54-41-24-21-28-11-3-5-13-31(28)45(41)38-26-37-35-23-19-29-12-4-6-14-32(29)48(35)56-44(37)27-42(38)54/h3-27H,1-2H3
InChIKeyMVCRPUKQQCFXCI-UHFFFAOYSA-N
XLogP14.12
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(9,9-dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine?
The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine (CID 134224675) is 2-(9,9-dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine.
What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine?
The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine is CC1(C)c2ccccc2-c2ccc(-c3nc4c(nc3-n3c5cc6sc7c8ccccc8ccc7c6cc5c5c6ccccc6ccc53)oc3ccccc34)cc21.
What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine?
The InChIKey is MVCRPUKQQCFXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-51(2)39-17-9-7-15-33(39)34-22-20-30(25-40(34)51)46-49(53-50-47(52-46)36-16-8-10-18-43(36)55-50)54-41-24-21-28-11-3-5-13-31(28)45(41)38-26-37-35-23-19-29-12-4-6-14-32(29)48(35)56-44(37)27-42(38)54/h3-27H,1-2H3.
What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine?
2-(9,9-dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 733.90 g/mol, XLogP of 14.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 134224675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).