2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine

C51H33N3O — CID 147981844

IUPAC2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine
SMILESCC1(C)c2ccccc2-c2cc(-c3cc4c(c5ccccc35)c3ccc5ccccc5c3n4-c3nc4c(nc3-c3ccccc3)oc3ccccc34)ccc21
InChIInChI=1S/C51H33N3O/c1-51(2)41-22-12-10-19-35(41)40-28-32(25-27-42(40)51)39-29-43-45(36-20-9-8-18-34(36)39)38-26-24-30-14-6-7-17-33(30)48(38)54(43)49-46(31-15-4-3-5-16-31)53-50-47(52-49)37-21-11-13-23-44(37)55-50/h3-29H,1-2H3
InChIKeyITJNAFRMNVWTOI-UHFFFAOYSA-N
MW703.85 g/mol
LogP13.42
Rot. Bonds3

About 2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine

2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine (PubChem CID 147981844) has the molecular formula C51H33N3O and a molecular weight of 703.85 g/mol. Its IUPAC name is 2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

Compound Name2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine
PubChem CID147981844
Molecular FormulaC51H33N3O
Molecular Weight703.85 g/mol
Exact Mass703.26
IUPAC Name2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine
SMILESCC1(C)c2ccccc2-c2cc(-c3cc4c(c5ccccc35)c3ccc5ccccc5c3n4-c3nc4c(nc3-c3ccccc3)oc3ccccc34)ccc21
InChIInChI=1S/C51H33N3O/c1-51(2)41-22-12-10-19-35(41)40-28-32(25-27-42(40)51)39-29-43-45(36-20-9-8-18-34(36)39)38-26-24-30-14-6-7-17-33(30)48(38)54(43)49-46(31-15-4-3-5-16-31)53-50-47(52-49)37-21-11-13-23-44(37)55-50/h3-29H,1-2H3
InChIKeyITJNAFRMNVWTOI-UHFFFAOYSA-N
XLogP13.42
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine with MolForge

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Related Compounds

2-(9-dibenzofuran-4-yl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-phenyl-[1]benzofuro[2,3-b]pyrazine
CID 149225679
2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-phenanthren-3-yl-[1]benzofuro[2,3-b]pyrazine
CID 162472750
4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163557434
3-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-2-yl)-[1]benzofuro[2,3-b]pyrazine
CID 146391578
2-[26-[[3-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-9-methyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-9-yl]methyl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-3-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-b]pyrazine
CID 166821325
11-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]benzo[a]carbazole;ethane
CID 142569292
11-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-10-(9,9-dimethylfluoren-3-yl)benzo[a]carbazole
CID 142572212
8-(9,9-dimethylfluoren-1-yl)-7-(3-phenylquinoxalin-2-yl)benzo[c]carbazole
CID 142570363
8-(9,9-dimethylfluoren-3-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzo[c]carbazole;ethane
CID 142570369
12-(9,9-dimethylfluoren-3-yl)-24-phenyl-3-(4-phenylphenyl)-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene
CID 146554597
5-(9,9-dimethylfluoren-3-yl)benzo[c]phenanthrene
CID 140710652
8-dibenzofuran-3-yl-7-(3-phenylquinoxalin-2-yl)benzo[c]carbazole
CID 142570474

Frequently Asked Questions

What is the IUPAC name of 2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine?
The IUPAC name of 2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine (CID 147981844) is 2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine.
What is the SMILES notation for 2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine?
The canonical SMILES for 2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine is CC1(C)c2ccccc2-c2cc(-c3cc4c(c5ccccc35)c3ccc5ccccc5c3n4-c3nc4c(nc3-c3ccccc3)oc3ccccc34)ccc21.
What is the InChIKey of 2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine?
The InChIKey is ITJNAFRMNVWTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3O/c1-51(2)41-22-12-10-19-35(41)40-28-32(25-27-42(40)51)39-29-43-45(36-20-9-8-18-34(36)39)38-26-24-30-14-6-7-17-33(30)48(38)54(43)49-46(31-15-4-3-5-16-31)53-50-47(52-49)37-21-11-13-23-44(37)55-50/h3-29H,1-2H3.
What are the key properties of 2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine?
2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 703.85 g/mol, XLogP of 13.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(9,9-dimethylfluoren-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl]-3-phenyl-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 147981844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).