benzo[h]quinolin-10-yl trifluoromethanesulfonate;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane

C101H69BF3N2O5S+ — CID 158057623

IUPACbenzo[h]quinolin-10-yl trifluoromethanesulfonate;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
SMILESO=S(=O)(Oc1cccc2ccc3cccnc3c12)C(F)(F)F.[CH2+]C1(C)OB(c2ccc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)OC1(C)C.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5cccc6ccc7cccnc7c56)ccc34)ccc2c1
InChIInChI=1S/C47H29N.C40H32BO2.C14H8F3NO3S/c1-3-11-34-27-37(22-18-30(34)9-1)44-40-15-5-6-16-41(40)45(38-23-19-31-10-2-4-12-35(31)28-38)43-29-36(24-25-42(43)44)39-17-7-13-32-20-21-33-14-8-26-48-47(33)46(32)39;1-39(2)40(3,4)43-41(42-39)32-21-22-35-36(25-32)38(31-20-18-27-12-6-8-14-29(27)24-31)34-16-10-9-15-33(34)37(35)30-19-17-26-11-5-7-13-28(26)23-30;15-14(16,17)22(19,20)21-11-5-1-3-9-6-7-10-4-2-8-18-13(10)12(9)11/h1-29H;5-25H,1H2,2-4H3;1-8H/q;+1;
InChIKeyFKGFVJLZQXRIJX-UHFFFAOYSA-N
MW1490.54 g/mol
LogP26.36
Rot. Bonds8

About benzo[h]quinolin-10-yl trifluoromethanesulfonate;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane

benzo[h]quinolin-10-yl trifluoromethanesulfonate;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane (PubChem CID 158057623) has the molecular formula C101H69BF3N2O5S+ and a molecular weight of 1490.54 g/mol. Its IUPAC name is benzo[h]quinolin-10-yl trifluoromethanesulfonate;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Namebenzo[h]quinolin-10-yl trifluoromethanesulfonate;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
PubChem CID158057623
Molecular FormulaC101H69BF3N2O5S+
Molecular Weight1490.54 g/mol
Exact Mass1489.50
IUPAC Namebenzo[h]quinolin-10-yl trifluoromethanesulfonate;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
SMILESO=S(=O)(Oc1cccc2ccc3cccnc3c12)C(F)(F)F.[CH2+]C1(C)OB(c2ccc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)OC1(C)C.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5cccc6ccc7cccnc7c56)ccc34)ccc2c1
InChIInChI=1S/C47H29N.C40H32BO2.C14H8F3NO3S/c1-3-11-34-27-37(22-18-30(34)9-1)44-40-15-5-6-16-41(40)45(38-23-19-31-10-2-4-12-35(31)28-38)43-29-36(24-25-42(43)44)39-17-7-13-32-20-21-33-14-8-26-48-47(33)46(32)39;1-39(2)40(3,4)43-41(42-39)32-21-22-35-36(25-32)38(31-20-18-27-12-6-8-14-29(27)24-31)34-16-10-9-15-33(34)37(35)30-19-17-26-11-5-7-13-28(26)23-30;15-14(16,17)22(19,20)21-11-5-1-3-9-6-7-10-4-2-8-18-13(10)12(9)11/h1-29H;5-25H,1H2,2-4H3;1-8H/q;+1;
InChIKeyFKGFVJLZQXRIJX-UHFFFAOYSA-N
XLogP26.36
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001490.54
LogP ≤ 526.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze benzo[h]quinolin-10-yl trifluoromethanesulfonate;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

Beryllium, bis(benzo(h)quinolin-10-olato-kappaN1,kappaO10)-, (T-4)-
CID 22596848
Bis(10-hydroxybenzo[H]quinolinato)beryllium
CID 15333273
(3,5-Ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate
CID 12026824
[5-[6-(Trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate
CID 15444664
(3-Quinolin-5-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 57689031
[4-(5-Methylquinolin-8-yl)phenyl] trifluoromethanesulfonate
CID 58315910
Benzo[h]quinolin-10-yl trifluoromethanesulfonate
CID 58323735
(7-Phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate
CID 88530189
(7-Phenyl-9-pyridin-3-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate
CID 88530250
[3-(3-Phenanthro[9,10-b]pyrazin-10-ylphenyl)phenyl] trifluoromethanesulfonate
CID 117678669
[4-(5-Methylquinolin-8-yl)phenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 123278556
[5,7-Dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl] trifluoromethanesulfonate
CID 126594089

Frequently Asked Questions

What is the IUPAC name of benzo[h]quinolin-10-yl trifluoromethanesulfonate;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane?
The IUPAC name of benzo[h]quinolin-10-yl trifluoromethanesulfonate;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane (CID 158057623) is benzo[h]quinolin-10-yl trifluoromethanesulfonate;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane.
What is the SMILES notation for benzo[h]quinolin-10-yl trifluoromethanesulfonate;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane?
The canonical SMILES for benzo[h]quinolin-10-yl trifluoromethanesulfonate;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane is O=S(=O)(Oc1cccc2ccc3cccnc3c12)C(F)(F)F.[CH2+]C1(C)OB(c2ccc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)OC1(C)C.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5cccc6ccc7cccnc7c56)ccc34)ccc2c1.
What is the InChIKey of benzo[h]quinolin-10-yl trifluoromethanesulfonate;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane?
The InChIKey is FKGFVJLZQXRIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N.C40H32BO2.C14H8F3NO3S/c1-3-11-34-27-37(22-18-30(34)9-1)44-40-15-5-6-16-41(40)45(38-23-19-31-10-2-4-12-35(31)28-38)43-29-36(24-25-42(43)44)39-17-7-13-32-20-21-33-14-8-26-48-47(33)46(32)39;1-39(2)40(3,4)43-41(42-39)32-21-22-35-36(25-32)38(31-20-18-27-12-6-8-14-29(27)24-31)34-16-10-9-15-33(34)37(35)30-19-17-26-11-5-7-13-28(26)23-30;15-14(16,17)22(19,20)21-11-5-1-3-9-6-7-10-4-2-8-18-13(10)12(9)11/h1-29H;5-25H,1H2,2-4H3;1-8H/q;+1;.
What are the key properties of benzo[h]quinolin-10-yl trifluoromethanesulfonate;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane?
benzo[h]quinolin-10-yl trifluoromethanesulfonate;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane has a molecular weight of 1490.54 g/mol, XLogP of 26.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[h]quinolin-10-yl trifluoromethanesulfonate;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158057623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).