6,14,23,31-tetrafluoro-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene

C30H12B2F4O4 — CID 147360057

IUPAC6,14,23,31-tetrafluoro-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene
SMILESFc1ccc2c(c1)Oc1c3c4c(c5c1B2c1ccc(F)cc1O5)Oc1cc(F)ccc1B4c1ccc(F)cc1O3
InChIInChI=1S/C30H12B2F4O4/c33-13-1-5-17-21(9-13)37-27-25-28(38-22-10-14(34)2-6-18(22)31(17)25)30-26-29(27)39-23-11-15(35)3-7-19(23)32(26)20-8-4-16(36)12-24(20)40-30/h1-12H
InChIKeyDHBROFORPWUBEQ-UHFFFAOYSA-N
MW534.04 g/mol
LogP3.70
Rot. Bonds

About 6,14,23,31-tetrafluoro-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene

6,14,23,31-tetrafluoro-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene (PubChem CID 147360057) has the molecular formula C30H12B2F4O4 and a molecular weight of 534.04 g/mol. Its IUPAC name is 6,14,23,31-tetrafluoro-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene.

Molecular Properties

Compound Name6,14,23,31-tetrafluoro-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene
PubChem CID147360057
Molecular FormulaC30H12B2F4O4
Molecular Weight534.04 g/mol
Exact Mass534.09
IUPAC Name6,14,23,31-tetrafluoro-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene
SMILESFc1ccc2c(c1)Oc1c3c4c(c5c1B2c1ccc(F)cc1O5)Oc1cc(F)ccc1B4c1ccc(F)cc1O3
InChIInChI=1S/C30H12B2F4O4/c33-13-1-5-17-21(9-13)37-27-25-28(38-22-10-14(34)2-6-18(22)31(17)25)30-26-29(27)39-23-11-15(35)3-7-19(23)32(26)20-8-4-16(36)12-24(20)40-30/h1-12H
InChIKeyDHBROFORPWUBEQ-UHFFFAOYSA-N
XLogP3.70
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.04
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,14,23,31-tetrafluoro-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,14,23,31-tetrafluoro-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene?
The IUPAC name of 6,14,23,31-tetrafluoro-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene (CID 147360057) is 6,14,23,31-tetrafluoro-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene.
What is the SMILES notation for 6,14,23,31-tetrafluoro-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene?
The canonical SMILES for 6,14,23,31-tetrafluoro-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene is Fc1ccc2c(c1)Oc1c3c4c(c5c1B2c1ccc(F)cc1O5)Oc1cc(F)ccc1B4c1ccc(F)cc1O3.
What is the InChIKey of 6,14,23,31-tetrafluoro-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene?
The InChIKey is DHBROFORPWUBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12B2F4O4/c33-13-1-5-17-21(9-13)37-27-25-28(38-22-10-14(34)2-6-18(22)31(17)25)30-26-29(27)39-23-11-15(35)3-7-19(23)32(26)20-8-4-16(36)12-24(20)40-30/h1-12H.
What are the key properties of 6,14,23,31-tetrafluoro-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene?
6,14,23,31-tetrafluoro-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene has a molecular weight of 534.04 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,14,23,31-tetrafluoro-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene is sourced from PubChem (CID 147360057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).