3,3-dimethyl-1-[13-(2,3,4,5,6-pentafluorophenyl)-10,16-diphenyl-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxetan-1-ium

C45H34BF5O — CID 139111768

IUPAC3,3-dimethyl-1-[13-(2,3,4,5,6-pentafluorophenyl)-10,16-diphenyl-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxetan-1-ium
SMILESCC1(C)C[O+]([B-]2(c3c(F)c(F)c(F)c(F)c3F)Cc3c(-c4ccccc4)cc4ccccc4c3-c3c(c(-c4ccccc4)cc4ccccc34)C2)C1
InChIInChI=1S/C45H34BF5O/c1-45(2)25-52(26-45)46(39-40(47)42(49)44(51)43(50)41(39)48)23-35-33(27-13-5-3-6-14-27)21-29-17-9-11-19-31(29)37(35)38-32-20-12-10-18-30(32)22-34(36(38)24-46)28-15-7-4-8-16-28/h3-22H,23-26H2,1-2H3
InChIKeyXRJNREDIPZWJIV-UHFFFAOYSA-N
MW696.57 g/mol
LogP11.31
Rot. Bonds4

About 3,3-dimethyl-1-[13-(2,3,4,5,6-pentafluorophenyl)-10,16-diphenyl-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxetan-1-ium

3,3-dimethyl-1-[13-(2,3,4,5,6-pentafluorophenyl)-10,16-diphenyl-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxetan-1-ium (PubChem CID 139111768) has the molecular formula C45H34BF5O and a molecular weight of 696.57 g/mol. Its IUPAC name is 3,3-dimethyl-1-[13-(2,3,4,5,6-pentafluorophenyl)-10,16-diphenyl-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxetan-1-ium.

Molecular Properties

Compound Name3,3-dimethyl-1-[13-(2,3,4,5,6-pentafluorophenyl)-10,16-diphenyl-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxetan-1-ium
PubChem CID139111768
Molecular FormulaC45H34BF5O
Molecular Weight696.57 g/mol
Exact Mass696.26
IUPAC Name3,3-dimethyl-1-[13-(2,3,4,5,6-pentafluorophenyl)-10,16-diphenyl-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxetan-1-ium
SMILESCC1(C)C[O+]([B-]2(c3c(F)c(F)c(F)c(F)c3F)Cc3c(-c4ccccc4)cc4ccccc4c3-c3c(c(-c4ccccc4)cc4ccccc34)C2)C1
InChIInChI=1S/C45H34BF5O/c1-45(2)25-52(26-45)46(39-40(47)42(49)44(51)43(50)41(39)48)23-35-33(27-13-5-3-6-14-27)21-29-17-9-11-19-31(29)37(35)38-32-20-12-10-18-30(32)22-34(36(38)24-46)28-15-7-4-8-16-28/h3-22H,23-26H2,1-2H3
InChIKeyXRJNREDIPZWJIV-UHFFFAOYSA-N
XLogP11.31
TPSA2.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.57
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-1-[13-(2,3,4,5,6-pentafluorophenyl)-10,16-diphenyl-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxetan-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[13-(2,3,4,5,6-pentafluorophenyl)-10,16-diphenyl-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxetan-1-ium?
The IUPAC name of 3,3-dimethyl-1-[13-(2,3,4,5,6-pentafluorophenyl)-10,16-diphenyl-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxetan-1-ium (CID 139111768) is 3,3-dimethyl-1-[13-(2,3,4,5,6-pentafluorophenyl)-10,16-diphenyl-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxetan-1-ium.
What is the SMILES notation for 3,3-dimethyl-1-[13-(2,3,4,5,6-pentafluorophenyl)-10,16-diphenyl-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxetan-1-ium?
The canonical SMILES for 3,3-dimethyl-1-[13-(2,3,4,5,6-pentafluorophenyl)-10,16-diphenyl-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxetan-1-ium is CC1(C)C[O+]([B-]2(c3c(F)c(F)c(F)c(F)c3F)Cc3c(-c4ccccc4)cc4ccccc4c3-c3c(c(-c4ccccc4)cc4ccccc34)C2)C1.
What is the InChIKey of 3,3-dimethyl-1-[13-(2,3,4,5,6-pentafluorophenyl)-10,16-diphenyl-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxetan-1-ium?
The InChIKey is XRJNREDIPZWJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34BF5O/c1-45(2)25-52(26-45)46(39-40(47)42(49)44(51)43(50)41(39)48)23-35-33(27-13-5-3-6-14-27)21-29-17-9-11-19-31(29)37(35)38-32-20-12-10-18-30(32)22-34(36(38)24-46)28-15-7-4-8-16-28/h3-22H,23-26H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-[13-(2,3,4,5,6-pentafluorophenyl)-10,16-diphenyl-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxetan-1-ium?
3,3-dimethyl-1-[13-(2,3,4,5,6-pentafluorophenyl)-10,16-diphenyl-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxetan-1-ium has a molecular weight of 696.57 g/mol, XLogP of 11.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[13-(2,3,4,5,6-pentafluorophenyl)-10,16-diphenyl-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]oxetan-1-ium is sourced from PubChem (CID 139111768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).