9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole

C55H31NO — CID 169060638

IUPAC9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2cc(-n3c4ccccc4c4ccccc43)ccc2-c2c(-c3ccc4c(c3)c3cccc5oc6cccc4c6c53)cccc21
InChIInChI=1S/C55H31NO/c1-5-19-44-36(12-1)37-13-2-6-20-45(37)55(44)46-21-9-16-34(32-26-28-35-40-17-10-24-50-53(40)54-41(43(35)30-32)18-11-25-51(54)57-50)52(46)42-29-27-33(31-47(42)55)56-48-22-7-3-14-38(48)39-15-4-8-23-49(39)56/h1-31H
InChIKeyWWTXZKNLXBTWSW-UHFFFAOYSA-N
MW721.86 g/mol
LogP14.44
Rot. Bonds2

About 9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole

9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole (PubChem CID 169060638) has the molecular formula C55H31NO and a molecular weight of 721.86 g/mol. Its IUPAC name is 9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole.

Molecular Properties

Compound Name9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole
PubChem CID169060638
Molecular FormulaC55H31NO
Molecular Weight721.86 g/mol
Exact Mass721.24
IUPAC Name9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2cc(-n3c4ccccc4c4ccccc43)ccc2-c2c(-c3ccc4c(c3)c3cccc5oc6cccc4c6c53)cccc21
InChIInChI=1S/C55H31NO/c1-5-19-44-36(12-1)37-13-2-6-20-45(37)55(44)46-21-9-16-34(32-26-28-35-40-17-10-24-50-53(40)54-41(43(35)30-32)18-11-25-51(54)57-50)52(46)42-29-27-33(31-47(42)55)56-48-22-7-3-14-38(48)39-15-4-8-23-49(39)56/h1-31H
InChIKeyWWTXZKNLXBTWSW-UHFFFAOYSA-N
XLogP14.44
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.86
LogP ≤ 514.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole with MolForge

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Related Compounds

9-phenyl-3-(9-phenylcarbazol-3-yl)-6-[10-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-4'-yl]triphenylen-2-yl]carbazole
CID 134440451
9-phenyl-2-(2-triphenylen-2-ylcarbazol-9-yl)carbazole;9-phenyl-2-[3-[2-(3-triphenylen-2-ylphenyl)carbazol-9-yl]phenyl]carbazole;9-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2-(3-triphenylen-2-ylphenyl)carbazole;9-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-2-(3-triphenylen-2-ylphenyl)carbazole
CID 160885222
2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline
CID 171051318
9-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]carbazole
CID 168836616
26-(9,9'-spirobi[fluorene]-3-yl)-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
CID 154692291
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-9-(9,9-diphenylfluoren-2-yl)carbazole
CID 137401879
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,3'-hexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene]-2-yl]carbazole
CID 134167921
12'-dibenzofuran-2-ylspiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90253710
9-[4-(2'-carbazol-9-yl-9,9'-spirobi[fluorene]-2-yl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]carbazole
CID 88886986
9-[4-[7'-(4-carbazol-9-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59217021
12'-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 169060662
9-(4-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]-2'-ylphenyl)carbazole
CID 153483764

Frequently Asked Questions

What is the IUPAC name of 9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole?
The IUPAC name of 9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole (CID 169060638) is 9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole.
What is the SMILES notation for 9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole?
The canonical SMILES for 9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole is c1ccc2c(c1)-c1ccccc1C21c2cc(-n3c4ccccc4c4ccccc43)ccc2-c2c(-c3ccc4c(c3)c3cccc5oc6cccc4c6c53)cccc21.
What is the InChIKey of 9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole?
The InChIKey is WWTXZKNLXBTWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31NO/c1-5-19-44-36(12-1)37-13-2-6-20-45(37)55(44)46-21-9-16-34(32-26-28-35-40-17-10-24-50-53(40)54-41(43(35)30-32)18-11-25-51(54)57-50)52(46)42-29-27-33(31-47(42)55)56-48-22-7-3-14-38(48)39-15-4-8-23-49(39)56/h1-31H.
What are the key properties of 9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole?
9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole has a molecular weight of 721.86 g/mol, XLogP of 14.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole is sourced from PubChem (CID 169060638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).