7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

C49H28N2O — CID 154600738

IUPAC7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc3c2ccc2oc4c5ccccc5ccc4c23)cc1
InChIInChI=1S/C49H28N2O/c1-2-13-30(14-3-1)45-38-26-27-43-44(37-25-22-29-12-4-5-15-32(29)47(37)52-43)46(38)51-48(50-45)31-23-24-36-35-18-8-11-21-41(35)49(42(36)28-31)39-19-9-6-16-33(39)34-17-7-10-20-40(34)49/h1-28H
InChIKeyVSJLOKKUVJJNEJ-UHFFFAOYSA-N
MW660.78 g/mol
LogP12.36
Rot. Bonds2

About 7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (PubChem CID 154600738) has the molecular formula C49H28N2O and a molecular weight of 660.78 g/mol. Its IUPAC name is 7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.

Molecular Properties

Compound Name7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
PubChem CID154600738
Molecular FormulaC49H28N2O
Molecular Weight660.78 g/mol
Exact Mass660.22
IUPAC Name7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc3c2ccc2oc4c5ccccc5ccc4c23)cc1
InChIInChI=1S/C49H28N2O/c1-2-13-30(14-3-1)45-38-26-27-43-44(37-25-22-29-12-4-5-15-32(29)47(37)52-43)46(38)51-48(50-45)31-23-24-36-35-18-8-11-21-41(35)49(42(36)28-31)39-19-9-6-16-33(39)34-17-7-10-20-40(34)49/h1-28H
InChIKeyVSJLOKKUVJJNEJ-UHFFFAOYSA-N
XLogP12.36
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene with MolForge

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Related Compounds

5-(9,9-diethylfluoren-3-yl)-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 160728314
2,4-diphenyl-8-(9,9'-spirobi[fluorene]-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 134399102
5-(9,9-diethylfluoren-3-yl)-7-naphthalen-2-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 159281088
2,4-diphenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 166952589
4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline
CID 153357768
2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 157161440
2-dibenzofuran-4-yl-4-(3-phenanthren-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 169278943
2-(9,9-diphenylfluoren-2-yl)-4-(4-naphtho[1,2-b][1]benzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazine;2-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(4-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 161426353
9-(9-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-2-yl)naphtho[1,2-b][1]benzofuran
CID 166034505
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-yl-1,3,5-triazine
CID 153357769
13-phenyl-15-(4-phenylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 129128802
11-[3-[10-(9,9'-spirobi[fluorene]-2-yl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran
CID 155205149

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The IUPAC name of 7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (CID 154600738) is 7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.
What is the SMILES notation for 7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The canonical SMILES for 7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc3c2ccc2oc4c5ccccc5ccc4c23)cc1.
What is the InChIKey of 7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The InChIKey is VSJLOKKUVJJNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2O/c1-2-13-30(14-3-1)45-38-26-27-43-44(37-25-22-29-12-4-5-15-32(29)47(37)52-43)46(38)51-48(50-45)31-23-24-36-35-18-8-11-21-41(35)49(42(36)28-31)39-19-9-6-16-33(39)34-17-7-10-20-40(34)49/h1-28H.
What are the key properties of 7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene has a molecular weight of 660.78 g/mol, XLogP of 12.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is sourced from PubChem (CID 154600738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).