11,13,14,16,17,18,20,21-octafluoro-9-phenyl-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),2(10),3,5,7,11,13,15,17,19,22-undecaene

C28H9BF8 — CID 162733912

IUPAC11,13,14,16,17,18,20,21-octafluoro-9-phenyl-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),2(10),3,5,7,11,13,15,17,19,22-undecaene
SMILESFc1c(F)c2c(F)c(F)c3c(F)c4c(c5c(F)c(F)c(c1F)c2c35)-c1ccccc1B4c1ccccc1
InChIInChI=1S/C28H9BF8/c30-21-17-14-15-18(26(35)28(37)27(36)19(15)25(34)23(17)32)24(33)22(31)16(14)13-11-8-4-5-9-12(11)29(20(13)21)10-6-2-1-3-7-10/h1-9H
InChIKeyNJVFYUZKCCPBCX-UHFFFAOYSA-N
MW508.18 g/mol
LogP6.19
Rot. Bonds1

About 11,13,14,16,17,18,20,21-octafluoro-9-phenyl-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),2(10),3,5,7,11,13,15,17,19,22-undecaene

11,13,14,16,17,18,20,21-octafluoro-9-phenyl-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),2(10),3,5,7,11,13,15,17,19,22-undecaene (PubChem CID 162733912) has the molecular formula C28H9BF8 and a molecular weight of 508.18 g/mol. Its IUPAC name is 11,13,14,16,17,18,20,21-octafluoro-9-phenyl-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),2(10),3,5,7,11,13,15,17,19,22-undecaene.

Molecular Properties

Compound Name11,13,14,16,17,18,20,21-octafluoro-9-phenyl-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),2(10),3,5,7,11,13,15,17,19,22-undecaene
PubChem CID162733912
Molecular FormulaC28H9BF8
Molecular Weight508.18 g/mol
Exact Mass508.07
IUPAC Name11,13,14,16,17,18,20,21-octafluoro-9-phenyl-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),2(10),3,5,7,11,13,15,17,19,22-undecaene
SMILESFc1c(F)c2c(F)c(F)c3c(F)c4c(c5c(F)c(F)c(c1F)c2c35)-c1ccccc1B4c1ccccc1
InChIInChI=1S/C28H9BF8/c30-21-17-14-15-18(26(35)28(37)27(36)19(15)25(34)23(17)32)24(33)22(31)16(14)13-11-8-4-5-9-12(11)29(20(13)21)10-6-2-1-3-7-10/h1-9H
InChIKeyNJVFYUZKCCPBCX-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.18
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11,13,14,16,17,18,20,21-octafluoro-9-phenyl-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),2(10),3,5,7,11,13,15,17,19,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,13,14,16,17,18,20,21-octafluoro-9-phenyl-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),2(10),3,5,7,11,13,15,17,19,22-undecaene?
The IUPAC name of 11,13,14,16,17,18,20,21-octafluoro-9-phenyl-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),2(10),3,5,7,11,13,15,17,19,22-undecaene (CID 162733912) is 11,13,14,16,17,18,20,21-octafluoro-9-phenyl-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),2(10),3,5,7,11,13,15,17,19,22-undecaene.
What is the SMILES notation for 11,13,14,16,17,18,20,21-octafluoro-9-phenyl-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),2(10),3,5,7,11,13,15,17,19,22-undecaene?
The canonical SMILES for 11,13,14,16,17,18,20,21-octafluoro-9-phenyl-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),2(10),3,5,7,11,13,15,17,19,22-undecaene is Fc1c(F)c2c(F)c(F)c3c(F)c4c(c5c(F)c(F)c(c1F)c2c35)-c1ccccc1B4c1ccccc1.
What is the InChIKey of 11,13,14,16,17,18,20,21-octafluoro-9-phenyl-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),2(10),3,5,7,11,13,15,17,19,22-undecaene?
The InChIKey is NJVFYUZKCCPBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H9BF8/c30-21-17-14-15-18(26(35)28(37)27(36)19(15)25(34)23(17)32)24(33)22(31)16(14)13-11-8-4-5-9-12(11)29(20(13)21)10-6-2-1-3-7-10/h1-9H.
What are the key properties of 11,13,14,16,17,18,20,21-octafluoro-9-phenyl-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),2(10),3,5,7,11,13,15,17,19,22-undecaene?
11,13,14,16,17,18,20,21-octafluoro-9-phenyl-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),2(10),3,5,7,11,13,15,17,19,22-undecaene has a molecular weight of 508.18 g/mol, XLogP of 6.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13,14,16,17,18,20,21-octafluoro-9-phenyl-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(21),2(10),3,5,7,11,13,15,17,19,22-undecaene is sourced from PubChem (CID 162733912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).