[4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenyl] trifluoromethanesulfonate;9-[4-[3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C87H80B3F3N2O9S — CID 160739893

IUPAC[4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenyl] trifluoromethanesulfonate;9-[4-[3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)c4ccccc34)cc2-c2ccccc2)OC1(C)C.O=S(=O)(Oc1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)c3ccccc23)cc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H34BNO2.C35H22F3NO3S.C12H24B2O4/c1-39(2)40(3,4)44-41(43-39)35-24-22-28(26-34(35)27-14-6-5-7-15-27)29-23-25-38(31-17-9-8-16-30(29)31)42-36-20-12-10-18-32(36)33-19-11-13-21-37(33)42;36-35(37,38)43(40,41)42-34-21-18-24(22-30(34)23-10-2-1-3-11-23)25-19-20-33(27-13-5-4-12-26(25)27)39-31-16-8-6-14-28(31)29-15-7-9-17-32(29)39;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-26H,1-4H3;1-22H;1-8H3
InChIKeyRVKYUAZQMTZXNI-UHFFFAOYSA-N
MW1419.10 g/mol
LogP21.32
Rot. Bonds10

About [4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenyl] trifluoromethanesulfonate;9-[4-[3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

[4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenyl] trifluoromethanesulfonate;9-[4-[3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160739893) has the molecular formula C87H80B3F3N2O9S and a molecular weight of 1419.10 g/mol. Its IUPAC name is [4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenyl] trifluoromethanesulfonate;9-[4-[3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name[4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenyl] trifluoromethanesulfonate;9-[4-[3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID160739893
Molecular FormulaC87H80B3F3N2O9S
Molecular Weight1419.10 g/mol
Exact Mass1418.58
IUPAC Name[4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenyl] trifluoromethanesulfonate;9-[4-[3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)c4ccccc34)cc2-c2ccccc2)OC1(C)C.O=S(=O)(Oc1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)c3ccccc23)cc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H34BNO2.C35H22F3NO3S.C12H24B2O4/c1-39(2)40(3,4)44-41(43-39)35-24-22-28(26-34(35)27-14-6-5-7-15-27)29-23-25-38(31-17-9-8-16-30(29)31)42-36-20-12-10-18-32(36)33-19-11-13-21-37(33)42;36-35(37,38)43(40,41)42-34-21-18-24(22-30(34)23-10-2-1-3-11-23)25-19-20-33(27-13-5-4-12-26(25)27)39-31-16-8-6-14-28(31)29-15-7-9-17-32(29)39;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-26H,1-4H3;1-22H;1-8H3
InChIKeyRVKYUAZQMTZXNI-UHFFFAOYSA-N
XLogP21.32
TPSA108.61 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.10
LogP ≤ 521.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenyl] trifluoromethanesulfonate;9-[4-[3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenyl] trifluoromethanesulfonate;9-[4-[3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of [4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenyl] trifluoromethanesulfonate;9-[4-[3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160739893) is [4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenyl] trifluoromethanesulfonate;9-[4-[3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for [4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenyl] trifluoromethanesulfonate;9-[4-[3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for [4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenyl] trifluoromethanesulfonate;9-[4-[3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)c4ccccc34)cc2-c2ccccc2)OC1(C)C.O=S(=O)(Oc1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)c3ccccc23)cc1-c1ccccc1)C(F)(F)F.
What is the InChIKey of [4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenyl] trifluoromethanesulfonate;9-[4-[3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is RVKYUAZQMTZXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34BNO2.C35H22F3NO3S.C12H24B2O4/c1-39(2)40(3,4)44-41(43-39)35-24-22-28(26-34(35)27-14-6-5-7-15-27)29-23-25-38(31-17-9-8-16-30(29)31)42-36-20-12-10-18-32(36)33-19-11-13-21-37(33)42;36-35(37,38)43(40,41)42-34-21-18-24(22-30(34)23-10-2-1-3-11-23)25-19-20-33(27-13-5-4-12-26(25)27)39-31-16-8-6-14-28(31)29-15-7-9-17-32(29)39;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-26H,1-4H3;1-22H;1-8H3.
What are the key properties of [4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenyl] trifluoromethanesulfonate;9-[4-[3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
[4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenyl] trifluoromethanesulfonate;9-[4-[3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1419.10 g/mol, XLogP of 21.32, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenyl] trifluoromethanesulfonate;9-[4-[3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 160739893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).