7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile

C46H25NO — CID 129024136

IUPAC7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)ccc1-2
InChIInChI=1S/C46H25NO/c47-26-27-17-20-35-36-21-18-30(25-41(36)46(40(35)23-27)38-15-7-5-13-33(38)34-14-6-8-16-39(34)46)37-24-29-10-2-4-12-32(29)44-43-31-11-3-1-9-28(31)19-22-42(43)48-45(37)44/h1-25H
InChIKeyMPRSZKOHTGBUJH-UHFFFAOYSA-N
MW607.71 g/mol
LogP11.77
Rot. Bonds1

About 7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile

7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile (PubChem CID 129024136) has the molecular formula C46H25NO and a molecular weight of 607.71 g/mol. Its IUPAC name is 7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile.

Molecular Properties

Compound Name7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
PubChem CID129024136
Molecular FormulaC46H25NO
Molecular Weight607.71 g/mol
Exact Mass607.19
IUPAC Name7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)ccc1-2
InChIInChI=1S/C46H25NO/c47-26-27-17-20-35-36-21-18-30(25-41(36)46(40(35)23-27)38-15-7-5-13-33(38)34-14-6-8-16-39(34)46)37-24-29-10-2-4-12-32(29)44-43-31-11-3-1-9-28(31)19-22-42(43)48-45(37)44/h1-25H
InChIKeyMPRSZKOHTGBUJH-UHFFFAOYSA-N
XLogP11.77
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile with MolForge

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Related Compounds

7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 90194777
9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile
CID 129119574
7'-(14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 129119440
11-[3-[10-(9,9'-spirobi[fluorene]-2-yl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran
CID 155205149
bis(10-(9,9-diphenylfluoren-2-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene);bis(10-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene);9-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]carbazole
CID 160783187
spiro[1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene-8,9'-fluorene]-2'-carbonitrile
CID 154596064
[1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid
CID 155767891
2-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenylpyrimidine
CID 126764196
7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile
CID 146215858
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
N-phenyl-6-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzofuran-11-amine
CID 174320690
9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile
CID 129183030

Frequently Asked Questions

What is the IUPAC name of 7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile?
The IUPAC name of 7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile (CID 129024136) is 7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile.
What is the SMILES notation for 7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile?
The canonical SMILES for 7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)ccc1-2.
What is the InChIKey of 7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile?
The InChIKey is MPRSZKOHTGBUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25NO/c47-26-27-17-20-35-36-21-18-30(25-41(36)46(40(35)23-27)38-15-7-5-13-33(38)34-14-6-8-16-39(34)46)37-24-29-10-2-4-12-32(29)44-43-31-11-3-1-9-28(31)19-22-42(43)48-45(37)44/h1-25H.
What are the key properties of 7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile?
7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile has a molecular weight of 607.71 g/mol, XLogP of 11.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile is sourced from PubChem (CID 129024136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).