5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C43H25BO2 — CID 142513835

IUPAC5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESc1ccc2c(c1)Oc1cccc3c1B2c1ccc(-c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccccc2-4)cc1O3
InChIInChI=1S/C43H25BO2/c1-4-13-32-28(10-1)29-11-2-5-14-33(29)43(32)34-15-6-3-12-30(34)31-22-20-26(24-35(31)43)27-21-23-37-41(25-27)46-40-19-9-18-39-42(40)44(37)36-16-7-8-17-38(36)45-39/h1-25H
InChIKeySAVOMAZKRXDBFO-UHFFFAOYSA-N
MW584.48 g/mol
LogP8.42
Rot. Bonds1

About 5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 142513835) has the molecular formula C43H25BO2 and a molecular weight of 584.48 g/mol. Its IUPAC name is 5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID142513835
Molecular FormulaC43H25BO2
Molecular Weight584.48 g/mol
Exact Mass584.19
IUPAC Name5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESc1ccc2c(c1)Oc1cccc3c1B2c1ccc(-c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccccc2-4)cc1O3
InChIInChI=1S/C43H25BO2/c1-4-13-32-28(10-1)29-11-2-5-14-33(29)43(32)34-15-6-3-12-30(34)31-22-20-26(24-35(31)43)27-21-23-37-41(25-27)46-40-19-9-18-39-42(40)44(37)36-16-7-8-17-38(36)45-39/h1-25H
InChIKeySAVOMAZKRXDBFO-UHFFFAOYSA-N
XLogP8.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.48
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

5-[2-(7'-phenyl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 154590924
5-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 159949229
6-spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 160639398
10-phenyl-3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]benzo[b][1,4]benzoxaborinine
CID 142356781
10,18-bis(9,9'-spirobi[fluorene]-2-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene
CID 122629683
12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123714623
12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162713674
11-[2-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153293300
10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene]
CID 140728571
11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 165160530
12-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030590
9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]
CID 165164525

Frequently Asked Questions

What is the IUPAC name of 5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 142513835) is 5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is c1ccc2c(c1)Oc1cccc3c1B2c1ccc(-c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccccc2-4)cc1O3.
What is the InChIKey of 5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The InChIKey is SAVOMAZKRXDBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25BO2/c1-4-13-32-28(10-1)29-11-2-5-14-33(29)43(32)34-15-6-3-12-30(34)31-22-20-26(24-35(31)43)27-21-23-37-41(25-27)46-40-19-9-18-39-42(40)44(37)36-16-7-8-17-38(36)45-39/h1-25H.
What are the key properties of 5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 584.48 g/mol, XLogP of 8.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 142513835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).